1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C95H138N26O6 — CID 161141290

IUPAC1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=C)Nc1cccc(Nc2cc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.C=CC(=O)N1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1
InChIInChI=1S/C25H38N6O2.C24H36N6O2.C23H35N7O2.C23H29N7/c1-4-21(33)27-18-9-7-10-19(14-18)28-24-22-25(31(15-26-22)16(2)3)30-23(29-24)20-11-6-5-8-17(20)12-13-32;1-4-20(32)29-12-7-9-18(14-29)26-23-21-24(30(15-25-21)16(2)3)28-22(27-23)19-10-6-5-8-17(19)11-13-31;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2;1-4-16(3)26-19-9-6-10-20(12-19)27-22-13-21(29-11-7-8-18(24)15-29)28-23-17(5-2)14-25-30(22)23/h4,15-20,32H,1,5-14H2,2-3H3,(H,27,33)(H,28,29,30);4,15-19,31H,1,5-14H2,2-3H3,(H,26,27,28);4,15,17-19,31H,2-3,5-14H2,1H3,(H,25,32)(H,26,27,28);4,6,9-10,12-14,18,26-27H,1,3,5,7-8,11,15,24H2,2H3/t17-,18?,19?,20?;17-,18?,19?;17?,18?,19-;/m000./s1
InChIKeyUNMCFLWNQHHGIW-QXRLLOHWSA-N
MW1740.32 g/mol
LogP14.27
Rot. Bonds30

About 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 161141290) has the molecular formula C95H138N26O6 and a molecular weight of 1740.32 g/mol. Its IUPAC name is 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID161141290
Molecular FormulaC95H138N26O6
Molecular Weight1740.32 g/mol
Exact Mass1739.13
IUPAC Name1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=C)Nc1cccc(Nc2cc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.C=CC(=O)N1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1
InChIInChI=1S/C25H38N6O2.C24H36N6O2.C23H35N7O2.C23H29N7/c1-4-21(33)27-18-9-7-10-19(14-18)28-24-22-25(31(15-26-22)16(2)3)30-23(29-24)20-11-6-5-8-17(20)12-13-32;1-4-20(32)29-12-7-9-18(14-29)26-23-21-24(30(15-25-21)16(2)3)28-22(27-23)19-10-6-5-8-17(19)11-13-31;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2;1-4-16(3)26-19-9-6-10-20(12-19)27-22-13-21(29-11-7-8-18(24)15-29)28-23-17(5-2)14-25-30(22)23/h4,15-20,32H,1,5-14H2,2-3H3,(H,27,33)(H,28,29,30);4,15-19,31H,1,5-14H2,2-3H3,(H,26,27,28);4,15,17-19,31H,2-3,5-14H2,1H3,(H,25,32)(H,26,27,28);4,6,9-10,12-14,18,26-27H,1,3,5,7-8,11,15,24H2,2H3/t17-,18?,19?,20?;17-,18?,19?;17?,18?,19-;/m000./s1
InChIKeyUNMCFLWNQHHGIW-QXRLLOHWSA-N
XLogP14.27
TPSA392.32 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001740.32
LogP ≤ 514.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 161141290) is 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=C)Nc1cccc(Nc2cc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.C=CC(=O)N1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.
What is the InChIKey of 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UNMCFLWNQHHGIW-QXRLLOHWSA-N. The full InChI is InChI=1S/C25H38N6O2.C24H36N6O2.C23H35N7O2.C23H29N7/c1-4-21(33)27-18-9-7-10-19(14-18)28-24-22-25(31(15-26-22)16(2)3)30-23(29-24)20-11-6-5-8-17(20)12-13-32;1-4-20(32)29-12-7-9-18(14-29)26-23-21-24(30(15-25-21)16(2)3)28-22(27-23)19-10-6-5-8-17(19)11-13-31;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2;1-4-16(3)26-19-9-6-10-20(12-19)27-22-13-21(29-11-7-8-18(24)15-29)28-23-17(5-2)14-25-30(22)23/h4,15-20,32H,1,5-14H2,2-3H3,(H,27,33)(H,28,29,30);4,15-19,31H,1,5-14H2,2-3H3,(H,26,27,28);4,15,17-19,31H,2-3,5-14H2,1H3,(H,25,32)(H,26,27,28);4,6,9-10,12-14,18,26-27H,1,3,5,7-8,11,15,24H2,2H3/t17-,18?,19?,20?;17-,18?,19?;17?,18?,19-;/m000./s1.
What are the key properties of 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1740.32 g/mol, XLogP of 14.27, 30 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161141290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).