2-[(3R,5S)-3,5-dimethylpiperazin-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

C38H40N10 — CID 11643116

IUPAC2-[(3R,5S)-3,5-dimethylpiperazin-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
SMILESC[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIInChI=1S/C38H40N10/c1-25-22-48(23-26(2)41-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)24-47-18-15-30(16-19-47)36-43-37(46-45-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30,41H,15-16,18-19,22-24H2,1-2H3,(H,43,45,46)/t25-,26+
InChIKeyHUZZCXSPSDWSTD-WMPKNSHKSA-N
MW636.81 g/mol
LogP6.11
Rot. Bonds7

About 2-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 11643116) has the molecular formula C38H40N10 and a molecular weight of 636.81 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 CID11643116
Molecular FormulaC38H40N10
Molecular Weight636.81 g/mol
Exact Mass636.34
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperazin-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
SMILESC[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIInChI=1S/C38H40N10/c1-25-22-48(23-26(2)41-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)24-47-18-15-30(16-19-47)36-43-37(46-45-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30,41H,15-16,18-19,22-24H2,1-2H3,(H,43,45,46)/t25-,26+
InChIKeyHUZZCXSPSDWSTD-WMPKNSHKSA-N
XLogP6.11
TPSA111.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,5S)-3,5-dimethylpiperazin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 11643116) is 2-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperazin-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 HUZZCXSPSDWSTD-WMPKNSHKSA-N. The full InChI is InChI=1S/C38H40N10/c1-25-22-48(23-26(2)41-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(42-35(31)44-38)29-13-11-27(12-14-29)24-47-18-15-30(16-19-47)36-43-37(46-45-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30,41H,15-16,18-19,22-24H2,1-2H3,(H,43,45,46)/t25-,26+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 636.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperazin-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 11643116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).