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

C29H30ClN7O4 — CID 134283331

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

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 134283331) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 134283331
• Molecular Formula: C29H30ClN7O4
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.20
• IUPAC Name: [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C29H30ClN7O4/c30-23-7-4-18(29(40)37-11-9-36(10-12-37)24-3-1-2-8-31-24)13-21(23)26(39)22-14-32-27-25(22)28(34-17-33-27)35-19-5-6-20(15-38)41-16-19/h1-4,7-8,13-14,17,19-20,38H,5-6,9-12,15-16H2,(H2,32,33,34,35)/t19-,20+/m1/s1
• InChIKey: GUFYKFHILHZCNG-UXHICEINSA-N
• XLogP: 3.15
• TPSA: 136.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 134283331) is [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.

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

The InChIKey is GUFYKFHILHZCNG-UXHICEINSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c30-23-7-4-18(29(40)37-11-9-36(10-12-37)24-3-1-2-8-31-24)13-21(23)26(39)22-14-32-27-25(22)28(34-17-33-27)35-19-5-6-20(15-38)41-16-19/h1-4,7-8,13-14,17,19-20,38H,5-6,9-12,15-16H2,(H2,32,33,34,35)/t19-,20+/m1/s1.

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

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 576.06 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134283331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).