3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide

C130H151F2N31O9 — CID 157252412

IUPAC3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C(=O)c4ccco4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(c4ccncn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](F)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@H](F)C3)ncn1)=NC2.CCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C24H32N6O2.C24H25N5O3.C23H25N7O.C21H27N5O.2C19H21FN4O/c1-16(2)28-23(31)14-29-7-9-30(10-8-29)22-12-21(26-15-27-22)24-20-11-19(32-17(3)4)6-5-18(20)13-25-24;1-16(2)32-18-6-5-17-14-25-23(19(17)12-18)20-13-22(27-15-26-20)28-7-9-29(10-8-28)24(30)21-4-3-11-31-21;1-16(2)31-18-4-3-17-13-25-23(19(17)11-18)20-12-22(28-15-26-20)30-9-7-29(8-10-30)21-5-6-24-14-27-21;1-4-25-7-9-26(10-8-25)20-12-19(23-14-24-20)21-18-11-17(27-15(2)3)6-5-16(18)13-22-21;2*1-12(2)25-15-4-3-13-9-21-19(16(13)7-15)17-8-18(23-11-22-17)24-6-5-14(20)10-24/h5-6,11-12,15-17H,7-10,13-14H2,1-4H3,(H,28,31);3-6,11-13,15-16H,7-10,14H2,1-2H3;3-6,11-12,14-16H,7-10,13H2,1-2H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;2*3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t;;;;2*14-/m....10/s1
InChIKeyAWMJXUDGCBSQNX-MXMWAPGXSA-N
MW2329.84 g/mol
LogP17.25
Rot. Bonds30

About 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide

3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 157252412) has the molecular formula C130H151F2N31O9 and a molecular weight of 2329.84 g/mol. Its IUPAC name is 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID157252412
Molecular FormulaC130H151F2N31O9
Molecular Weight2329.84 g/mol
Exact Mass2328.23
IUPAC Name3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C(=O)c4ccco4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(c4ccncn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](F)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@H](F)C3)ncn1)=NC2.CCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C24H32N6O2.C24H25N5O3.C23H25N7O.C21H27N5O.2C19H21FN4O/c1-16(2)28-23(31)14-29-7-9-30(10-8-29)22-12-21(26-15-27-22)24-20-11-19(32-17(3)4)6-5-18(20)13-25-24;1-16(2)32-18-6-5-17-14-25-23(19(17)12-18)20-13-22(27-15-26-20)28-7-9-29(10-8-28)24(30)21-4-3-11-31-21;1-16(2)31-18-4-3-17-13-25-23(19(17)11-18)20-12-22(28-15-26-20)30-9-7-29(8-10-30)21-5-6-24-14-27-21;1-4-25-7-9-26(10-8-25)20-12-19(23-14-24-20)21-18-11-17(27-15(2)3)6-5-16(18)13-22-21;2*1-12(2)25-15-4-3-13-9-21-19(16(13)7-15)17-8-18(23-11-22-17)24-6-5-14(20)10-24/h5-6,11-12,15-17H,7-10,13-14H2,1-4H3,(H,28,31);3-6,11-13,15-16H,7-10,14H2,1-2H3;3-6,11-12,14-16H,7-10,13H2,1-2H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;2*3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t;;;;2*14-/m....10/s1
InChIKeyAWMJXUDGCBSQNX-MXMWAPGXSA-N
XLogP17.25
TPSA401.71 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.84
LogP ≤ 517.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Analyze 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 157252412) is 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide is CC(C)NC(=O)CN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C(=O)c4ccco4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(c4ccncn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](F)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC[C@H](F)C3)ncn1)=NC2.CCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.
What is the InChIKey of 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is AWMJXUDGCBSQNX-MXMWAPGXSA-N. The full InChI is InChI=1S/C24H32N6O2.C24H25N5O3.C23H25N7O.C21H27N5O.2C19H21FN4O/c1-16(2)28-23(31)14-29-7-9-30(10-8-29)22-12-21(26-15-27-22)24-20-11-19(32-17(3)4)6-5-18(20)13-25-24;1-16(2)32-18-6-5-17-14-25-23(19(17)12-18)20-13-22(27-15-26-20)28-7-9-29(10-8-28)24(30)21-4-3-11-31-21;1-16(2)31-18-4-3-17-13-25-23(19(17)11-18)20-12-22(28-15-26-20)30-9-7-29(8-10-30)21-5-6-24-14-27-21;1-4-25-7-9-26(10-8-25)20-12-19(23-14-24-20)21-18-11-17(27-15(2)3)6-5-16(18)13-22-21;2*1-12(2)25-15-4-3-13-9-21-19(16(13)7-15)17-8-18(23-11-22-17)24-6-5-14(20)10-24/h5-6,11-12,15-17H,7-10,13-14H2,1-4H3,(H,28,31);3-6,11-13,15-16H,7-10,14H2,1-2H3;3-6,11-12,14-16H,7-10,13H2,1-2H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;2*3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3/t;;;;2*14-/m....10/s1.
What are the key properties of 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide?
3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 2329.84 g/mol, XLogP of 17.25, 30 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;furan-2-yl-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone;5-propan-2-yloxy-3-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole;N-propan-2-yl-2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 157252412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).