(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C19H19N11O — CID 97354805

IUPAC(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-n2cncn2)ncn1)[C@H]1CCCN(c2cc(-n3ccnc3)ncn2)C1
InChIInChI=1S/C19H19N11O/c31-19(27-15-6-18(25-10-22-15)30-13-21-9-26-30)14-2-1-4-28(8-14)16-7-17(24-11-23-16)29-5-3-20-12-29/h3,5-7,9-14H,1-2,4,8H2,(H,22,25,27,31)/t14-/m0/s1
InChIKeyVTVGJYBHKCEJSH-AWEZNQCLSA-N
MW417.44 g/mol
LogP0.89
Rot. Bonds5

About (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 97354805) has the molecular formula C19H19N11O and a molecular weight of 417.44 g/mol. Its IUPAC name is (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID97354805
Molecular FormulaC19H19N11O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-n2cncn2)ncn1)[C@H]1CCCN(c2cc(-n3ccnc3)ncn2)C1
InChIInChI=1S/C19H19N11O/c31-19(27-15-6-18(25-10-22-15)30-13-21-9-26-30)14-2-1-4-28(8-14)16-7-17(24-11-23-16)29-5-3-20-12-29/h3,5-7,9-14H,1-2,4,8H2,(H,22,25,27,31)/t14-/m0/s1
InChIKeyVTVGJYBHKCEJSH-AWEZNQCLSA-N
XLogP0.89
TPSA132.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 97354805) is (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(Nc1cc(-n2cncn2)ncn1)[C@H]1CCCN(c2cc(-n3ccnc3)ncn2)C1.
What is the InChIKey of (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is VTVGJYBHKCEJSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N11O/c31-19(27-15-6-18(25-10-22-15)30-13-21-9-26-30)14-2-1-4-28(8-14)16-7-17(24-11-23-16)29-5-3-20-12-29/h3,5-7,9-14H,1-2,4,8H2,(H,22,25,27,31)/t14-/m0/s1.
What are the key properties of (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97354805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).