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

C24H26ClN5O5 — CID 134283070

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

[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 134283070) has the molecular formula C24H26ClN5O5 and a molecular weight of 499.96 g/mol. Its IUPAC name is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 134283070
• Molecular Formula: C24H26ClN5O5
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.16
• IUPAC Name: [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone
• SMILES: O=C(c1ccc(C(=O)N2CCOCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C24H26ClN5O5/c25-19-9-14(24(33)30-5-7-34-8-6-30)1-4-17(19)21(32)18-10-26-22-20(18)23(28-13-27-22)29-15-2-3-16(11-31)35-12-15/h1,4,9-10,13,15-16,31H,2-3,5-8,11-12H2,(H2,26,27,28,29)/t15-,16+/m1/s1
• InChIKey: HIOLWYQEIJKWDE-CVEARBPZSA-N
• XLogP: 2.27
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone (CID 134283070) is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(C(=O)N2CCOCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.

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

The InChIKey is HIOLWYQEIJKWDE-CVEARBPZSA-N. The full InChI is InChI=1S/C24H26ClN5O5/c25-19-9-14(24(33)30-5-7-34-8-6-30)1-4-17(19)21(32)18-10-26-22-20(18)23(28-13-27-22)29-15-2-3-16(11-31)35-12-15/h1,4,9-10,13,15-16,31H,2-3,5-8,11-12H2,(H2,26,27,28,29)/t15-,16+/m1/s1.

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

[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 499.96 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134283070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).