6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide

C29H26N8O2 — CID 156811955

IUPAC6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide
SMILESCn1ncc2cccc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)c21
InChIInChI=1S/C29H26N8O2/c1-36-27-19(16-32-36)6-4-8-23(27)28-33-25(15-26(35-28)37-12-11-31-20(17-37)9-10-30)29(39)34-24-14-21(38)13-18-5-2-3-7-22(18)24/h2-8,13-16,20,31,38H,9,11-12,17H2,1H3,(H,34,39)/t20-/m0/s1
InChIKeyDJXIITQOFGUXLQ-FQEVSTJZSA-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-7-yl)pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide (PubChem CID 156811955) 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-7-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide
PubChem CID156811955
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-7-yl)pyrimidine-4-carboxamide
SMILESCn1ncc2cccc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)c21
InChIInChI=1S/C29H26N8O2/c1-36-27-19(16-32-36)6-4-8-23(27)28-33-25(15-26(35-28)37-12-11-31-20(17-37)9-10-30)29(39)34-24-14-21(38)13-18-5-2-3-7-22(18)24/h2-8,13-16,20,31,38H,9,11-12,17H2,1H3,(H,34,39)/t20-/m0/s1
InChIKeyDJXIITQOFGUXLQ-FQEVSTJZSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide (CID 156811955) is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-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-7-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide is Cn1ncc2cccc(-c3nc(C(=O)Nc4cc(O)cc5ccccc45)cc(N4CCN[C@@H](CC#N)C4)n3)c21.
What is the InChIKey of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?
The InChIKey is DJXIITQOFGUXLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-36-27-19(16-32-36)6-4-8-23(27)28-33-25(15-26(35-28)37-12-11-31-20(17-37)9-10-30)29(39)34-24-14-21(38)13-18-5-2-3-7-22(18)24/h2-8,13-16,20,31,38H,9,11-12,17H2,1H3,(H,34,39)/t20-/m0/s1.
What are the key properties of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?
6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-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-7-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156811955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).