2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C30H26FN9O2 — CID 121316909

About 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 121316909) has the molecular formula C30H26FN9O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 121316909
• Molecular Formula: C30H26FN9O2
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: N#Cc1cnc(N[C@H](CC(N)=O)c2ccc(-c3c[nH]c4ncnc(N)c34)cc2)c(C(=O)NCCc2ccc(F)cc2)c1
• InChI: InChI=1S/C30H26FN9O2/c31-21-7-1-17(2-8-21)9-10-35-30(42)22-11-18(13-32)14-36-28(22)40-24(12-25(33)41)20-5-3-19(4-6-20)23-15-37-29-26(23)27(34)38-16-39-29/h1-8,11,14-16,24H,9-10,12H2,(H2,33,41)(H,35,42)(H,36,40)(H3,34,37,38,39)/t24-/m1/s1
• InChIKey: BTTDZCBRSVLWNJ-XMMPIXPASA-N
• XLogP: 3.61
• TPSA: 188.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 121316909) is 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is N#Cc1cnc(N[C@H](CC(N)=O)c2ccc(-c3c[nH]c4ncnc(N)c34)cc2)c(C(=O)NCCc2ccc(F)cc2)c1.

What is the InChIKey of 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is BTTDZCBRSVLWNJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H26FN9O2/c31-21-7-1-17(2-8-21)9-10-35-30(42)22-11-18(13-32)14-36-28(22)40-24(12-25(33)41)20-5-3-19(4-6-20)23-15-37-29-26(23)27(34)38-16-39-29/h1-8,11,14-16,24H,9-10,12H2,(H2,33,41)(H,35,42)(H,36,40)(H3,34,37,38,39)/t24-/m1/s1.

What are the key properties of 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 121316909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).