2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone

C40H43N11O — CID 11636404

IUPAC2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H43N11O/c1-48(2)27-35(52)50-20-22-51(23-21-50)40-42-25-32-24-33(29-8-4-3-5-9-29)36(43-37(32)45-40)30-13-11-28(12-14-30)26-49-18-15-31(16-19-49)38-44-39(47-46-38)34-10-6-7-17-41-34/h3-14,17,24-25,31H,15-16,18-23,26-27H2,1-2H3,(H,44,46,47)
InChIKeyIPKCBFKZZCKGDL-UHFFFAOYSA-N
MW693.86 g/mol
LogP5.13
Rot. Bonds9

About 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone

2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone (PubChem CID 11636404) has the molecular formula C40H43N11O and a molecular weight of 693.86 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone
PubChem CID11636404
Molecular FormulaC40H43N11O
Molecular Weight693.86 g/mol
Exact Mass693.37
IUPAC Name2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H43N11O/c1-48(2)27-35(52)50-20-22-51(23-21-50)40-42-25-32-24-33(29-8-4-3-5-9-29)36(43-37(32)45-40)30-13-11-28(12-14-30)26-49-18-15-31(16-19-49)38-44-39(47-46-38)34-10-6-7-17-41-34/h3-14,17,24-25,31H,15-16,18-23,26-27H2,1-2H3,(H,44,46,47)
InChIKeyIPKCBFKZZCKGDL-UHFFFAOYSA-N
XLogP5.13
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone (CID 11636404) is 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone is CN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone?
The InChIKey is IPKCBFKZZCKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N11O/c1-48(2)27-35(52)50-20-22-51(23-21-50)40-42-25-32-24-33(29-8-4-3-5-9-29)36(43-37(32)45-40)30-13-11-28(12-14-30)26-49-18-15-31(16-19-49)38-44-39(47-46-38)34-10-6-7-17-41-34/h3-14,17,24-25,31H,15-16,18-23,26-27H2,1-2H3,(H,44,46,47).
What are the key properties of 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone?
2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone has a molecular weight of 693.86 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[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]piperazin-1-yl]ethanone is sourced from PubChem (CID 11636404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).