(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C41H44N12O5 — CID 158246042

IUPAC(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2
InChIInChI=1S/C23H27N7O2.C18H17N5O3/c1-14(2)32-19-9-16-11-24-10-15(16)8-18(19)28-22-20-17(12-25-21(20)26-13-27-22)23(31)30-6-4-29(3)5-7-30;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h8-10,12-14H,4-7,11H2,1-3H3,(H2,25,26,27,28);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyGGCYQSYPMMHTTA-UHFFFAOYSA-N
MW784.88 g/mol
LogP5.93
Rot. Bonds10

About (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 158246042) has the molecular formula C41H44N12O5 and a molecular weight of 784.88 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID158246042
Molecular FormulaC41H44N12O5
Molecular Weight784.88 g/mol
Exact Mass784.36
IUPAC Name(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2
InChIInChI=1S/C23H27N7O2.C18H17N5O3/c1-14(2)32-19-9-16-11-24-10-15(16)8-18(19)28-22-20-17(12-25-21(20)26-13-27-22)23(31)30-6-4-29(3)5-7-30;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h8-10,12-14H,4-7,11H2,1-3H3,(H2,25,26,27,28);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyGGCYQSYPMMHTTA-UHFFFAOYSA-N
XLogP5.93
TPSA211.23 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 158246042) is (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is GGCYQSYPMMHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2.C18H17N5O3/c1-14(2)32-19-9-16-11-24-10-15(16)8-18(19)28-22-20-17(12-25-21(20)26-13-27-22)23(31)30-6-4-29(3)5-7-30;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h8-10,12-14H,4-7,11H2,1-3H3,(H2,25,26,27,28);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
(4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 784.88 g/mol, XLogP of 5.93, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158246042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).