7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one

C37H37N7O — CID 90008252

About 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one

7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one (PubChem CID 90008252) has the molecular formula C37H37N7O and a molecular weight of 595.75 g/mol. Its IUPAC name is 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one
• PubChem CID: 90008252
• Molecular Formula: C37H37N7O
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.31
• IUPAC Name: 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one
• SMILES: Cc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1-n1c(C)nc2cc(C3CC3)ccc2c1=O
• InChI: InChI=1S/C37H37N7O/c1-23-29(5-4-6-34(23)44-24(2)40-33-19-28(26-11-12-26)13-14-30(33)37(44)45)35-31-20-32(41-36(31)39-22-38-35)27-9-7-25(8-10-27)21-43-17-15-42(3)16-18-43/h4-10,13-14,19-20,22,26H,11-12,15-18,21H2,1-3H3,(H,38,39,41)
• InChIKey: XFNUMRNWBRPEED-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one?

The IUPAC name of 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one (CID 90008252) is 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one.

What is the SMILES notation for 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one?

The canonical SMILES for 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one is Cc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1-n1c(C)nc2cc(C3CC3)ccc2c1=O.

What is the InChIKey of 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one?

The InChIKey is XFNUMRNWBRPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O/c1-23-29(5-4-6-34(23)44-24(2)40-33-19-28(26-11-12-26)13-14-30(33)37(44)45)35-31-20-32(41-36(31)39-22-38-35)27-9-7-25(8-10-27)21-43-17-15-42(3)16-18-43/h4-10,13-14,19-20,22,26H,11-12,15-18,21H2,1-3H3,(H,38,39,41).

What are the key properties of 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one?

7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one has a molecular weight of 595.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropyl-2-methyl-3-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 90008252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).