(2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide

C27H29ClN6O2 — CID 10164238

About (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide

(2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide (PubChem CID 10164238) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 10164238
• Molecular Formula: C27H29ClN6O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide
• SMILES: CNC(=O)N1CCCC[C@@H]1CNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(Cl)c3)cc12
• InChI: InChI=1S/C27H29ClN6O2/c1-29-27(35)34-13-6-5-11-21(34)16-30-25-23-15-20(17-36-22-12-7-10-19(28)14-22)31-26(23)33-24(32-25)18-8-3-2-4-9-18/h2-4,7-10,12,14-15,21H,5-6,11,13,16-17H2,1H3,(H,29,35)(H2,30,31,32,33)/t21-/m1/s1
• InChIKey: OCXANCAXTYOWOA-OAQYLSRUSA-N
• XLogP: 5.46
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide (CID 10164238) is (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide.

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

The canonical SMILES for (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCCC[C@@H]1CNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(Cl)c3)cc12.

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

The InChIKey is OCXANCAXTYOWOA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-29-27(35)34-13-6-5-11-21(34)16-30-25-23-15-20(17-36-22-12-7-10-19(28)14-22)31-26(23)33-24(32-25)18-8-3-2-4-9-18/h2-4,7-10,12,14-15,21H,5-6,11,13,16-17H2,1H3,(H,29,35)(H2,30,31,32,33)/t21-/m1/s1.

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

(2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10164238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).