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

C27H23ClN6O4 — CID 134282901

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

3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide (PubChem CID 134282901) has the molecular formula C27H23ClN6O4 and a molecular weight of 530.97 g/mol. Its IUPAC name is 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
• PubChem CID: 134282901
• Molecular Formula: C27H23ClN6O4
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
• SMILES: N#Cc1cccc(NC(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)c1
• InChI: InChI=1S/C27H23ClN6O4/c28-22-9-16(27(37)34-17-3-1-2-15(8-17)10-29)4-7-20(22)24(36)21-11-30-25-23(21)26(32-14-31-25)33-18-5-6-19(12-35)38-13-18/h1-4,7-9,11,14,18-19,35H,5-6,12-13H2,(H,34,37)(H2,30,31,32,33)/t18-,19+/m1/s1
• InChIKey: WKRYALQFMQHORT-MOPGFXCFSA-N
• XLogP: 3.92
• TPSA: 153.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide (CID 134282901) is 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide.

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

The canonical SMILES for 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide is N#Cc1cccc(NC(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)c1.

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

The InChIKey is WKRYALQFMQHORT-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H23ClN6O4/c28-22-9-16(27(37)34-17-3-1-2-15(8-17)10-29)4-7-20(22)24(36)21-11-30-25-23(21)26(32-14-31-25)33-18-5-6-19(12-35)38-13-18/h1-4,7-9,11,14,18-19,35H,5-6,12-13H2,(H,34,37)(H2,30,31,32,33)/t18-,19+/m1/s1.

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

3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide has a molecular weight of 530.97 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-cyanophenyl)-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide is sourced from PubChem (CID 134282901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).