2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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

C37H34N12 — CID 11693440

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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
SMILESc1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C37H34N12/c1-2-6-26(7-3-1)30-20-29-21-39-37(48-18-19-49-24-40-44-32(49)23-48)43-34(29)41-33(30)27-11-9-25(10-12-27)22-47-16-13-28(14-17-47)35-42-36(46-45-35)31-8-4-5-15-38-31/h1-12,15,20-21,24,28H,13-14,16-19,22-23H2,(H,42,45,46)
InChIKeyCLGHRVKBVKFOQI-UHFFFAOYSA-N
MW646.76 g/mol
LogP5.53
Rot. Bonds7

About 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 11693440) has the molecular formula C37H34N12 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 CID11693440
Molecular FormulaC37H34N12
Molecular Weight646.76 g/mol
Exact Mass646.30
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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
SMILESc1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C37H34N12/c1-2-6-26(7-3-1)30-20-29-21-39-37(48-18-19-49-24-40-44-32(49)23-48)43-34(29)41-33(30)27-11-9-25(10-12-27)22-47-16-13-28(14-17-47)35-42-36(46-45-35)31-8-4-5-15-38-31/h1-12,15,20-21,24,28H,13-14,16-19,22-23H2,(H,42,45,46)
InChIKeyCLGHRVKBVKFOQI-UHFFFAOYSA-N
XLogP5.53
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 11693440) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 c1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 CLGHRVKBVKFOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N12/c1-2-6-26(7-3-1)30-20-29-21-39-37(48-18-19-49-24-40-44-32(49)23-48)43-34(29)41-33(30)27-11-9-25(10-12-27)22-47-16-13-28(14-17-47)35-42-36(46-45-35)31-8-4-5-15-38-31/h1-12,15,20-21,24,28H,13-14,16-19,22-23H2,(H,42,45,46).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 646.76 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-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 11693440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).