1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol

C37H37N9O — CID 11636277

IUPAC1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C37H37N9O/c47-30-15-20-46(21-16-30)37-39-23-29-22-31(26-6-2-1-3-7-26)33(40-34(29)42-37)27-11-9-25(10-12-27)24-45-18-13-28(14-19-45)35-41-36(44-43-35)32-8-4-5-17-38-32/h1-12,17,22-23,28,30,47H,13-16,18-21,24H2,(H,41,43,44)
InChIKeyDVAZWOXQVNJJPK-UHFFFAOYSA-N
MW623.77 g/mol
LogP5.88
Rot. Bonds7

About 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol

1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 11636277) has the molecular formula C37H37N9O and a molecular weight of 623.77 g/mol. Its IUPAC name is 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID11636277
Molecular FormulaC37H37N9O
Molecular Weight623.77 g/mol
Exact Mass623.31
IUPAC Name1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C37H37N9O/c47-30-15-20-46(21-16-30)37-39-23-29-22-31(26-6-2-1-3-7-26)33(40-34(29)42-37)27-11-9-25(10-12-27)24-45-18-13-28(14-19-45)35-41-36(44-43-35)32-8-4-5-17-38-32/h1-12,17,22-23,28,30,47H,13-16,18-21,24H2,(H,41,43,44)
InChIKeyDVAZWOXQVNJJPK-UHFFFAOYSA-N
XLogP5.88
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol (CID 11636277) is 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is DVAZWOXQVNJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O/c47-30-15-20-46(21-16-30)37-39-23-29-22-31(26-6-2-1-3-7-26)33(40-34(29)42-37)27-11-9-25(10-12-27)24-45-18-13-28(14-19-45)35-41-36(44-43-35)32-8-4-5-17-38-32/h1-12,17,22-23,28,30,47H,13-16,18-21,24H2,(H,41,43,44).
What are the key properties of 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol?
1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 623.77 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 11636277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).