(3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide

C32H38ClN7O — CID 155532270

About (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 155532270) has the molecular formula C32H38ClN7O and a molecular weight of 572.16 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 155532270
• Molecular Formula: C32H38ClN7O
• Molecular Weight: 572.16 g/mol
• Exact Mass: 571.28
• IUPAC Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)ncnc2[nH]1
• InChI: InChI=1S/C32H38ClN7O/c1-21-16-26(37-25-11-14-39(2)15-12-25)9-10-27(21)29-17-28-30(38-29)35-20-36-31(28)40-13-3-4-23(19-40)32(41)34-18-22-5-7-24(33)8-6-22/h5-10,16-17,20,23,25,37H,3-4,11-15,18-19H2,1-2H3,(H,34,41)(H,35,36,38)/t23-/m0/s1
• InChIKey: SGZRMINOQUKJMF-QHCPKHFHSA-N
• XLogP: 5.63
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.16
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 155532270) is (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)ncnc2[nH]1.

What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is SGZRMINOQUKJMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38ClN7O/c1-21-16-26(37-25-11-14-39(2)15-12-25)9-10-27(21)29-17-28-30(38-29)35-20-36-31(28)40-13-3-4-23(19-40)32(41)34-18-22-5-7-24(33)8-6-22/h5-10,16-17,20,23,25,37H,3-4,11-15,18-19H2,1-2H3,(H,34,41)(H,35,36,38)/t23-/m0/s1.

What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide?

(3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 572.16 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 155532270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).