4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide

C29H30N6O3 — CID 155309316

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide (PubChem CID 155309316) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide
• PubChem CID: 155309316
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCCC4O)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H30N6O3/c1-16(2)28(37)33-20-13-11-18(12-14-20)25-23(24-26(30)31-15-32-27(24)35(25)3)17-7-9-19(10-8-17)29(38)34-21-5-4-6-22(21)36/h7-15,21-22,36H,1,4-6H2,2-3H3,(H,33,37)(H,34,38)(H2,30,31,32)
• InChIKey: BJXQJGZHMZMFHP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide?

The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide (CID 155309316) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide.

What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide?

The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCCC4O)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide?

The InChIKey is BJXQJGZHMZMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-16(2)28(37)33-20-13-11-18(12-14-20)25-23(24-26(30)31-15-32-27(24)35(25)3)17-7-9-19(10-8-17)29(38)34-21-5-4-6-22(21)36/h7-15,21-22,36H,1,4-6H2,2-3H3,(H,33,37)(H,34,38)(H2,30,31,32).

What are the key properties of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide?

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide has a molecular weight of 510.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxycyclopentyl)benzamide is sourced from PubChem (CID 155309316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).