6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

C34H33N7O2 — CID 90054242

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H33N7O2/c1-39-12-10-25(11-13-39)41-18-24(17-37-41)30-16-28-32(35-20-36-33(28)38-30)27-3-2-4-31(29(27)19-42)40-14-9-23-15-22(21-5-6-21)7-8-26(23)34(40)43/h2-4,7-9,14-18,20-21,25,42H,5-6,10-13,19H2,1H3,(H,35,36,38)
InChIKeyAVRBYOCCZYHNTC-UHFFFAOYSA-N
MW571.69 g/mol
LogP5.43
Rot. Bonds6

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 90054242) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID90054242
Molecular FormulaC34H33N7O2
Molecular Weight571.69 g/mol
Exact Mass571.27
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H33N7O2/c1-39-12-10-25(11-13-39)41-18-24(17-37-41)30-16-28-32(35-20-36-33(28)38-30)27-3-2-4-31(29(27)19-42)40-14-9-23-15-22(21-5-6-21)7-8-26(23)34(40)43/h2-4,7-9,14-18,20-21,25,42H,5-6,10-13,19H2,1H3,(H,35,36,38)
InChIKeyAVRBYOCCZYHNTC-UHFFFAOYSA-N
XLogP5.43
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 90054242) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is CN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is AVRBYOCCZYHNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-39-12-10-25(11-13-39)41-18-24(17-37-41)30-16-28-32(35-20-36-33(28)38-30)27-3-2-4-31(29(27)19-42)40-14-9-23-15-22(21-5-6-21)7-8-26(23)34(40)43/h2-4,7-9,14-18,20-21,25,42H,5-6,10-13,19H2,1H3,(H,35,36,38).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 571.69 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 90054242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).