1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea

C25H24ClN7O4 — CID 134283073

About 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea

1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea (PubChem CID 134283073) has the molecular formula C25H24ClN7O4 and a molecular weight of 521.97 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 134283073
• Molecular Formula: C25H24ClN7O4
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1cccnc1)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
• InChI: InChI=1S/C25H24ClN7O4/c26-20-6-4-14(32-25(36)33-15-2-1-7-27-9-15)8-18(20)22(35)19-10-28-23-21(19)24(30-13-29-23)31-16-3-5-17(11-34)37-12-16/h1-2,4,6-10,13,16-17,34H,3,5,11-12H2,(H2,32,33,36)(H2,28,29,30,31)/t16-,17+/m1/s1
• InChIKey: KYPXVPXEUHGCKM-SJORKVTESA-N
• XLogP: 3.83
• TPSA: 154.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea (CID 134283073) is 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.

What is the InChIKey of 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea?

The InChIKey is KYPXVPXEUHGCKM-SJORKVTESA-N. The full InChI is InChI=1S/C25H24ClN7O4/c26-20-6-4-14(32-25(36)33-15-2-1-7-27-9-15)8-18(20)22(35)19-10-28-23-21(19)24(30-13-29-23)31-16-3-5-17(11-34)37-12-16/h1-2,4,6-10,13,16-17,34H,3,5,11-12H2,(H2,32,33,36)(H2,28,29,30,31)/t16-,17+/m1/s1.

What are the key properties of 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea?

1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 521.97 g/mol, XLogP of 3.83, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 134283073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).