N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide

C32H33ClN8O3 — CID 58792214

IUPACN-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide
SMILESCC(C)CC(=O)N(C(=O)CC(C)C)c1nc2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c2c(=O)n1C
InChIInChI=1S/C32H33ClN8O3/c1-18(2)11-26(42)41(27(43)12-19(3)4)32-36-30-28(31(44)39(32)6)29(25-13-20(15-34)16-38(25)5)40(37-30)17-21-9-10-35-24-8-7-22(33)14-23(21)24/h7-10,13-14,16,18-19H,11-12,17H2,1-6H3
InChIKeyXLBXCBNWTJRLTE-UHFFFAOYSA-N
MW613.12 g/mol
LogP5.21
Rot. Bonds8

About N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide

N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide (PubChem CID 58792214) has the molecular formula C32H33ClN8O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide.

Molecular Properties

Compound NameN-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide
PubChem CID58792214
Molecular FormulaC32H33ClN8O3
Molecular Weight613.12 g/mol
Exact Mass612.24
IUPAC NameN-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide
SMILESCC(C)CC(=O)N(C(=O)CC(C)C)c1nc2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c2c(=O)n1C
InChIInChI=1S/C32H33ClN8O3/c1-18(2)11-26(42)41(27(43)12-19(3)4)32-36-30-28(31(44)39(32)6)29(25-13-20(15-34)16-38(25)5)40(37-30)17-21-9-10-35-24-8-7-22(33)14-23(21)24/h7-10,13-14,16,18-19H,11-12,17H2,1-6H3
InChIKeyXLBXCBNWTJRLTE-UHFFFAOYSA-N
XLogP5.21
TPSA131.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide?
The IUPAC name of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide (CID 58792214) is N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide.
What is the SMILES notation for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide?
The canonical SMILES for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide is CC(C)CC(=O)N(C(=O)CC(C)C)c1nc2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c2c(=O)n1C.
What is the InChIKey of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide?
The InChIKey is XLBXCBNWTJRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O3/c1-18(2)11-26(42)41(27(43)12-19(3)4)32-36-30-28(31(44)39(32)6)29(25-13-20(15-34)16-38(25)5)40(37-30)17-21-9-10-35-24-8-7-22(33)14-23(21)24/h7-10,13-14,16,18-19H,11-12,17H2,1-6H3.
What are the key properties of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide?
N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide has a molecular weight of 613.12 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-(3-methylbutanoyl)butanamide is sourced from PubChem (CID 58792214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).