6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide

C29H26N8O2 — CID 156811888

IUPAC6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide
SMILESCn1ncc2cc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)ccc21
InChIInChI=1S/C29H26N8O2/c1-36-26-7-6-19(12-20(26)16-32-36)28-33-25(15-27(35-28)37-11-10-31-21(17-37)8-9-30)29(39)34-24-14-22(38)13-18-4-2-3-5-23(18)24/h2-7,12-16,21,31,38H,8,10-11,17H2,1H3,(H,34,39)/t21-/m0/s1
InChIKeyCZDQOKMKHINYEC-NRFANRHFSA-N
MW518.58 g/mol
LogP3.83
Rot. Bonds5

About 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide (PubChem CID 156811888) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide
PubChem CID156811888
Molecular FormulaC29H26N8O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide
SMILESCn1ncc2cc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)ccc21
InChIInChI=1S/C29H26N8O2/c1-36-26-7-6-19(12-20(26)16-32-36)28-33-25(15-27(35-28)37-11-10-31-21(17-37)8-9-30)29(39)34-24-14-22(38)13-18-4-2-3-5-23(18)24/h2-7,12-16,21,31,38H,8,10-11,17H2,1H3,(H,34,39)/t21-/m0/s1
InChIKeyCZDQOKMKHINYEC-NRFANRHFSA-N
XLogP3.83
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide 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-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide (CID 156811888) is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide is Cn1ncc2cc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)ccc21.
What is the InChIKey of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide?
The InChIKey is CZDQOKMKHINYEC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-36-26-7-6-19(12-20(26)16-32-36)28-33-25(15-27(35-28)37-11-10-31-21(17-37)8-9-30)29(39)34-24-14-22(38)13-18-4-2-3-5-23(18)24/h2-7,12-16,21,31,38H,8,10-11,17H2,1H3,(H,34,39)/t21-/m0/s1.
What are the key properties of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide?
6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).