2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

About 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 153340989) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name	2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID	153340989
Molecular Formula	C29H36N8O
Molecular Weight	512.66 g/mol
Exact Mass	512.30
IUPAC Name	2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILES	C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)C[C@H]3C)cc2)nc1Nc1ccc2c(n1)C(C)CC2
InChI	InChI=1S/C29H36N8O/c1-5-14-30-28(38)24-17-31-29(35-27(24)34-25-13-8-21-7-6-19(2)26(21)33-25)32-22-9-11-23(12-10-22)37-16-15-36(4)18-20(37)3/h5,8-13,17,19-20H,1,6-7,14-16,18H2,2-4H3,(H,30,38)(H2,31,32,33,34,35)/t19?,20-/m1/s1
InChIKey	UMKRBLZWYCMWIS-GFOWMXPYSA-N
XLogP	4.46
TPSA	98.31 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 153340989) is 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)C[C@H]3C)cc2)nc1Nc1ccc2c(n1)C(C)CC2.

What is the InChIKey of 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is UMKRBLZWYCMWIS-GFOWMXPYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-5-14-30-28(38)24-17-31-29(35-27(24)34-25-13-8-21-7-6-19(2)26(21)33-25)32-22-9-11-23(12-10-22)37-16-15-36(4)18-20(37)3/h5,8-13,17,19-20H,1,6-7,14-16,18H2,2-4H3,(H,30,38)(H2,31,32,33,34,35)/t19?,20-/m1/s1.

What are the key properties of 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 153340989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).