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

C26H32ClN9O — CID 88579492

About 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 88579492) has the molecular formula C26H32ClN9O and a molecular weight of 522.06 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 88579492
• Molecular Formula: C26H32ClN9O
• Molecular Weight: 522.06 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)cnc(Cn2cc(CCCN3CCN(c4ncccn4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H32ClN9O/c1-17-14-31-20(18(2)22(17)37-3)16-36-15-19(21-23(27)32-25(28)33-24(21)36)6-4-9-34-10-12-35(13-11-34)26-29-7-5-8-30-26/h5,7-8,14-15H,4,6,9-13,16H2,1-3H3,(H2,28,32,33)
• InChIKey: XLYRBRZESCTGCR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 111.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.06
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 88579492) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(CCCN3CCN(c4ncccn4)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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is XLYRBRZESCTGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN9O/c1-17-14-31-20(18(2)22(17)37-3)16-36-15-19(21-23(27)32-25(28)33-24(21)36)6-4-9-34-10-12-35(13-11-34)26-29-7-5-8-30-26/h5,7-8,14-15H,4,6,9-13,16H2,1-3H3,(H2,28,32,33).

What are the key properties of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[3-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 522.06 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 88579492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).