2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine

C40H43N11 — CID 11607451

IUPAC2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine
SMILESCN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIInChI=1S/C40H43N11/c1-48-26-33(27-48)50-19-21-51(22-20-50)40-42-24-32-23-34(29-7-3-2-4-8-29)36(43-37(32)45-40)30-12-10-28(11-13-30)25-49-17-14-31(15-18-49)38-44-39(47-46-38)35-9-5-6-16-41-35/h2-13,16,23-24,31,33H,14-15,17-22,25-27H2,1H3,(H,44,46,47)
InChIKeyQIMZVHOQNSASMQ-UHFFFAOYSA-N
MW677.86 g/mol
LogP5.35
Rot. Bonds8

About 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine

2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine (PubChem CID 11607451) has the molecular formula C40H43N11 and a molecular weight of 677.86 g/mol. Its IUPAC name is 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine.

Molecular Properties

Compound Name2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine
PubChem CID11607451
Molecular FormulaC40H43N11
Molecular Weight677.86 g/mol
Exact Mass677.37
IUPAC Name2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine
SMILESCN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIInChI=1S/C40H43N11/c1-48-26-33(27-48)50-19-21-51(22-20-50)40-42-24-32-23-34(29-7-3-2-4-8-29)36(43-37(32)45-40)30-12-10-28(11-13-30)25-49-17-14-31(15-18-49)38-44-39(47-46-38)35-9-5-6-16-41-35/h2-13,16,23-24,31,33H,14-15,17-22,25-27H2,1H3,(H,44,46,47)
InChIKeyQIMZVHOQNSASMQ-UHFFFAOYSA-N
XLogP5.35
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine?
The IUPAC name of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine (CID 11607451) is 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine.
What is the SMILES notation for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine?
The canonical SMILES for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine is CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)nc4n3)CC2)C1.
What is the InChIKey of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine?
The InChIKey is QIMZVHOQNSASMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N11/c1-48-26-33(27-48)50-19-21-51(22-20-50)40-42-24-32-23-34(29-7-3-2-4-8-29)36(43-37(32)45-40)30-12-10-28(11-13-30)25-49-17-14-31(15-18-49)38-44-39(47-46-38)35-9-5-6-16-41-35/h2-13,16,23-24,31,33H,14-15,17-22,25-27H2,1H3,(H,44,46,47).
What are the key properties of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine?
2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine has a molecular weight of 677.86 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-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]pyrimidine is sourced from PubChem (CID 11607451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).