4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine

C27H33ClN8O — CID 88579493

About 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 88579493) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 88579493
• Molecular Formula: C27H33ClN8O
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.25
• IUPAC Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)cnc(Cn2cc(CCCN3CCN(c4ccccn4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C27H33ClN8O/c1-18-15-31-21(19(2)24(18)37-3)17-36-16-20(23-25(28)32-27(29)33-26(23)36)7-6-10-34-11-13-35(14-12-34)22-8-4-5-9-30-22/h4-5,8-9,15-16H,6-7,10-14,17H2,1-3H3,(H2,29,32,33)
• InChIKey: XZWRXSCDEDNZRY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 88579493) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(CCCN3CCN(c4ccccn4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is XZWRXSCDEDNZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-18-15-31-21(19(2)24(18)37-3)17-36-16-20(23-25(28)32-27(29)33-26(23)36)7-6-10-34-11-13-35(14-12-34)22-8-4-5-9-30-22/h4-5,8-9,15-16H,6-7,10-14,17H2,1-3H3,(H2,29,32,33).

What are the key properties of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine?

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 521.07 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 88579493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).