N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide

C29H29ClN6O4 — CID 134283258

About N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134283258) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 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]-5,6,7,8-tetrahydroisoquinoline-3-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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 134283258
• Molecular Formula: C29H29ClN6O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1cc2c(cn1)CCCC2
• InChI: InChI=1S/C29H29ClN6O4/c30-23-8-6-18(36-29(39)24-9-16-3-1-2-4-17(16)11-31-24)10-21(23)26(38)22-12-32-27-25(22)28(34-15-33-27)35-19-5-7-20(13-37)40-14-19/h6,8-12,15,19-20,37H,1-5,7,13-14H2,(H,36,39)(H2,32,33,34,35)/t19-,20+/m1/s1
• InChIKey: FVNUBZKPCBEZFA-UXHICEINSA-N
• XLogP: 4.32
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	4.32
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]-5,6,7,8-tetrahydroisoquinoline-3-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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide (CID 134283258) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-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]-5,6,7,8-tetrahydroisoquinoline-3-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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1cc2c(cn1)CCCC2.

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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is FVNUBZKPCBEZFA-UXHICEINSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c30-23-8-6-18(36-29(39)24-9-16-3-1-2-4-17(16)11-31-24)10-21(23)26(38)22-12-32-27-25(22)28(34-15-33-27)35-19-5-7-20(13-37)40-14-19/h6,8-12,15,19-20,37H,1-5,7,13-14H2,(H,36,39)(H2,32,33,34,35)/t19-,20+/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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide?

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 561.04 g/mol, XLogP of 4.32, 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]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134283258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).