(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C18H18Cl2N6O — CID 155441344

IUPAC(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3cc(Cl)ncc3Cl)CC[C@H]2C)n2ncnc2n1
InChIInChI=1S/C18H18Cl2N6O/c1-10-3-4-25(17(27)12-6-16(20)21-7-14(12)19)8-13(10)15-5-11(2)24-18-22-9-23-26(15)18/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyUPZSGQYCDDVGGC-VUUHIHSGSA-N
MW405.29 g/mol
LogP3.40
Rot. Bonds2

About (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 155441344) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID155441344
Molecular FormulaC18H18Cl2N6O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC Name(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3cc(Cl)ncc3Cl)CC[C@H]2C)n2ncnc2n1
InChIInChI=1S/C18H18Cl2N6O/c1-10-3-4-25(17(27)12-6-16(20)21-7-14(12)19)8-13(10)15-5-11(2)24-18-22-9-23-26(15)18/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyUPZSGQYCDDVGGC-VUUHIHSGSA-N
XLogP3.40
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 155441344) is (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CN(C(=O)c3cc(Cl)ncc3Cl)CC[C@H]2C)n2ncnc2n1.
What is the InChIKey of (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is UPZSGQYCDDVGGC-VUUHIHSGSA-N. The full InChI is InChI=1S/C18H18Cl2N6O/c1-10-3-4-25(17(27)12-6-16(20)21-7-14(12)19)8-13(10)15-5-11(2)24-18-22-9-23-26(15)18/h5-7,9-10,13H,3-4,8H2,1-2H3/t10-,13?/m1/s1.
What are the key properties of (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 405.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-pyridinyl)-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 155441344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).