1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one

C29H27N7O2 — CID 169284276

About 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one

1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one (PubChem CID 169284276) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one
• PubChem CID: 169284276
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one
• SMILES: Cc1ccnc(Oc2ccc(-c3c(-c4ccc(N5CCC(C)C5=O)cc4)n(C)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/C29H27N7O2/c1-17-13-15-36(28(17)37)21-8-4-20(5-9-21)25-23(24-26(30)32-16-33-27(24)35(25)3)19-6-10-22(11-7-19)38-29-31-14-12-18(2)34-29/h4-12,14,16-17H,13,15H2,1-3H3,(H2,30,32,33)
• InChIKey: GXWSDKUKSPSGNN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one?

The IUPAC name of 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one (CID 169284276) is 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one?

The canonical SMILES for 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one is Cc1ccnc(Oc2ccc(-c3c(-c4ccc(N5CCC(C)C5=O)cc4)n(C)c4ncnc(N)c34)cc2)n1.

What is the InChIKey of 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one?

The InChIKey is GXWSDKUKSPSGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-17-13-15-36(28(17)37)21-8-4-20(5-9-21)25-23(24-26(30)32-16-33-27(24)35(25)3)19-6-10-22(11-7-19)38-29-31-14-12-18(2)34-29/h4-12,14,16-17H,13,15H2,1-3H3,(H2,30,32,33).

What are the key properties of 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one?

1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one has a molecular weight of 505.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 169284276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).