N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide

C25H24N6O4 — CID 134283415

About N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide

N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 134283415) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 134283415
• Molecular Formula: C25H24N6O4
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@H](CO)OC4)c23)cc1)c1ccncc1
• InChI: InChI=1S/C25H24N6O4/c32-12-19-6-5-18(13-35-19)30-24-21-20(11-27-23(21)28-14-29-24)22(33)15-1-3-17(4-2-15)31-25(34)16-7-9-26-10-8-16/h1-4,7-11,14,18-19,32H,5-6,12-13H2,(H,31,34)(H2,27,28,29,30)/t18-,19+/m0/s1
• InChIKey: WATGHMZUFQAXKL-RBUKOAKNSA-N
• XLogP: 2.79
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide (CID 134283415) is N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide is O=C(Nc1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@H](CO)OC4)c23)cc1)c1ccncc1.

What is the InChIKey of N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide?

The InChIKey is WATGHMZUFQAXKL-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H24N6O4/c32-12-19-6-5-18(13-35-19)30-24-21-20(11-27-23(21)28-14-29-24)22(33)15-1-3-17(4-2-15)31-25(34)16-7-9-26-10-8-16/h1-4,7-11,14,18-19,32H,5-6,12-13H2,(H,31,34)(H2,27,28,29,30)/t18-,19+/m0/s1.

What are the key properties of N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide?

N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134283415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).