N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C34H36FN7O3 — CID 135198263

About N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198263) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 135198263
• Molecular Formula: C34H36FN7O3
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.29
• IUPAC Name: N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: CN(C)CCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C34H36FN7O3/c1-40(2)13-14-42-20-27(30-32(36)37-21-38-33(30)42)23-5-9-26(10-6-23)39-34(44)29-19-41(17-22-11-15-45-16-12-22)18-28(31(29)43)24-3-7-25(35)8-4-24/h3-10,18-22H,11-17H2,1-2H3,(H,39,44)(H2,36,37,38)
• InChIKey: QWSBWFZCNLMQCF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198263) is N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CN(C)CCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21.

What is the InChIKey of N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is QWSBWFZCNLMQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-40(2)13-14-42-20-27(30-32(36)37-21-38-33(30)42)23-5-9-26(10-6-23)39-34(44)29-19-41(17-22-11-15-45-16-12-22)18-28(31(29)43)24-3-7-25(35)8-4-24/h3-10,18-22H,11-17H2,1-2H3,(H,39,44)(H2,36,37,38).

What are the key properties of N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).