N,N-dimethyl-4-[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]piperazine-1-carboxamide

C39H41N11O — CID 11513374

IUPACN,N-dimethyl-4-[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]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C39H41N11O/c1-47(2)39(51)50-22-20-49(21-23-50)38-41-25-31-24-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)26-48-18-15-30(16-19-48)36-43-37(46-45-36)33-10-6-7-17-40-33/h3-14,17,24-25,30H,15-16,18-23,26H2,1-2H3,(H,43,45,46)
InChIKeyFKIRVEJKZMAERK-UHFFFAOYSA-N
MW679.83 g/mol
LogP5.72
Rot. Bonds7

About N,N-dimethyl-4-[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]piperazine-1-carboxamide

N,N-dimethyl-4-[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]piperazine-1-carboxamide (PubChem CID 11513374) has the molecular formula C39H41N11O and a molecular weight of 679.83 g/mol. Its IUPAC name is N,N-dimethyl-4-[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]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[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]piperazine-1-carboxamide
PubChem CID11513374
Molecular FormulaC39H41N11O
Molecular Weight679.83 g/mol
Exact Mass679.35
IUPAC NameN,N-dimethyl-4-[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]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C39H41N11O/c1-47(2)39(51)50-22-20-49(21-23-50)38-41-25-31-24-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)26-48-18-15-30(16-19-48)36-43-37(46-45-36)33-10-6-7-17-40-33/h3-14,17,24-25,30H,15-16,18-23,26H2,1-2H3,(H,43,45,46)
InChIKeyFKIRVEJKZMAERK-UHFFFAOYSA-N
XLogP5.72
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-4-[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]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[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]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[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]piperazine-1-carboxamide (CID 11513374) is N,N-dimethyl-4-[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]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[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]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[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]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of N,N-dimethyl-4-[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]piperazine-1-carboxamide?
The InChIKey is FKIRVEJKZMAERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N11O/c1-47(2)39(51)50-22-20-49(21-23-50)38-41-25-31-24-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)26-48-18-15-30(16-19-48)36-43-37(46-45-36)33-10-6-7-17-40-33/h3-14,17,24-25,30H,15-16,18-23,26H2,1-2H3,(H,43,45,46).
What are the key properties of N,N-dimethyl-4-[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]piperazine-1-carboxamide?
N,N-dimethyl-4-[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]piperazine-1-carboxamide has a molecular weight of 679.83 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[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]piperazine-1-carboxamide is sourced from PubChem (CID 11513374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).