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

C25H28ClN5O5 — CID 134282868

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

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide (PubChem CID 134282868) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
• PubChem CID: 134282868
• Molecular Formula: C25H28ClN5O5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
• SMILES: O=C(c1cc(NC(=O)C2CCOCC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C25H28ClN5O5/c26-20-4-2-15(31-25(34)14-5-7-35-8-6-14)9-18(20)22(33)19-10-27-23-21(19)24(29-13-28-23)30-16-1-3-17(11-32)36-12-16/h2,4,9-10,13-14,16-17,32H,1,3,5-8,11-12H2,(H,31,34)(H2,27,28,29,30)/t16-,17+/m1/s1
• InChIKey: UEAAUKUEQJJURO-SJORKVTESA-N
• XLogP: 3.16
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide (CID 134282868) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide.

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

The canonical SMILES for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide is O=C(c1cc(NC(=O)C2CCOCC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.

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

The InChIKey is UEAAUKUEQJJURO-SJORKVTESA-N. The full InChI is InChI=1S/C25H28ClN5O5/c26-20-4-2-15(31-25(34)14-5-7-35-8-6-14)9-18(20)22(33)19-10-27-23-21(19)24(29-13-28-23)30-16-1-3-17(11-32)36-12-16/h2,4,9-10,13-14,16-17,32H,1,3,5-8,11-12H2,(H,31,34)(H2,27,28,29,30)/t16-,17+/m1/s1.

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

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide has a molecular weight of 513.98 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 134282868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).