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

C29H28ClN5O4 — CID 134282880

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

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 134282880) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 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]-(3,4-dihydro-1H-isoquinolin-2-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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 134282880
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: O=C(c1cc(C(=O)N2CCc3ccccc3C2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C29H28ClN5O4/c30-24-8-5-18(29(38)35-10-9-17-3-1-2-4-19(17)13-35)11-22(24)26(37)23-12-31-27-25(23)28(33-16-32-27)34-20-6-7-21(14-36)39-15-20/h1-5,8,11-12,16,20-21,36H,6-7,9-10,13-15H2,(H2,31,32,33,34)/t20-,21+/m1/s1
• InChIKey: IASJFJPZZRNQDE-RTWAWAEBSA-N
• XLogP: 3.99
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-(3,4-dihydro-1H-isoquinolin-2-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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 134282880) is [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-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]-(3,4-dihydro-1H-isoquinolin-2-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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(C(=O)N2CCc3ccccc3C2)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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is IASJFJPZZRNQDE-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c30-24-8-5-18(29(38)35-10-9-17-3-1-2-4-19(17)13-35)11-22(24)26(37)23-12-31-27-25(23)28(33-16-32-27)34-20-6-7-21(14-36)39-15-20/h1-5,8,11-12,16,20-21,36H,6-7,9-10,13-15H2,(H2,31,32,33,34)/t20-,21+/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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 546.03 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 134282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).