6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline

C38H42N6 — CID 90008634

About 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline

6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 90008634) has the molecular formula C38H42N6 and a molecular weight of 582.80 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 90008634
• Molecular Formula: C38H42N6
• Molecular Weight: 582.80 g/mol
• Exact Mass: 582.35
• IUPAC Name: 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline
• SMILES: CCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCc7cc(C8CC8)ccc7C6)c5C)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C38H42N6/c1-3-42-17-19-43(20-18-42)23-27-7-9-29(10-8-27)35-22-34-37(39-25-40-38(34)41-35)33-5-4-6-36(26(33)2)44-16-15-31-21-30(28-11-12-28)13-14-32(31)24-44/h4-10,13-14,21-22,25,28H,3,11-12,15-20,23-24H2,1-2H3,(H,39,40,41)
• InChIKey: KIQIXYIPGBREJW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 51.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.80
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline (CID 90008634) is 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline is CCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCc7cc(C8CC8)ccc7C6)c5C)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is KIQIXYIPGBREJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6/c1-3-42-17-19-43(20-18-42)23-27-7-9-29(10-8-27)35-22-34-37(39-25-40-38(34)41-35)33-5-4-6-36(26(33)2)44-16-15-31-21-30(28-11-12-28)13-14-32(31)24-44/h4-10,13-14,21-22,25,28H,3,11-12,15-20,23-24H2,1-2H3,(H,39,40,41).

What are the key properties of 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline?

6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 582.80 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90008634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).