2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one

C27H25N7O2 — CID 135921520

IUPAC2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCn1cc(C(=O)c2cc(N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)ncn2)c2ccccc21
InChIInChI=1S/C27H25N7O2/c1-32-16-21(20-9-5-6-10-23(20)32)25(35)22-15-24(29-17-28-22)33-13-11-19(12-14-33)34-27(36)30-26(31-34)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,30,31,36)
InChIKeyOSIPBXGASHALEN-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.59
Rot. Bonds5

About 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one

2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135921520) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135921520
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCn1cc(C(=O)c2cc(N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)ncn2)c2ccccc21
InChIInChI=1S/C27H25N7O2/c1-32-16-21(20-9-5-6-10-23(20)32)25(35)22-15-24(29-17-28-22)33-13-11-19(12-14-33)34-27(36)30-26(31-34)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,30,31,36)
InChIKeyOSIPBXGASHALEN-UHFFFAOYSA-N
XLogP3.59
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one (CID 135921520) is 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one is Cn1cc(C(=O)c2cc(N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)ncn2)c2ccccc21.
What is the InChIKey of 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is OSIPBXGASHALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-32-16-21(20-9-5-6-10-23(20)32)25(35)22-15-24(29-17-28-22)33-13-11-19(12-14-33)34-27(36)30-26(31-34)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,30,31,36).
What are the key properties of 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one?
2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 479.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135921520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).