(2R,6S)-2,6-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]morpholine

C38H39N9O — CID 11650332

IUPAC(2R,6S)-2,6-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]morpholine
SMILESC[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIInChI=1S/C38H39N9O/c1-25-22-47(23-26(2)48-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(41-35(31)43-38)29-13-11-27(12-14-29)24-46-18-15-30(16-19-46)36-42-37(45-44-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30H,15-16,18-19,22-24H2,1-2H3,(H,42,44,45)/t25-,26+
InChIKeyZOAZOJRIZYTSSL-WMPKNSHKSA-N
MW637.79 g/mol
LogP6.53
Rot. Bonds7

About (2R,6S)-2,6-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]morpholine

(2R,6S)-2,6-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]morpholine (PubChem CID 11650332) has the molecular formula C38H39N9O and a molecular weight of 637.79 g/mol. Its IUPAC name is (2R,6S)-2,6-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]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-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]morpholine
PubChem CID11650332
Molecular FormulaC38H39N9O
Molecular Weight637.79 g/mol
Exact Mass637.33
IUPAC Name(2R,6S)-2,6-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]morpholine
SMILESC[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIInChI=1S/C38H39N9O/c1-25-22-47(23-26(2)48-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(41-35(31)43-38)29-13-11-27(12-14-29)24-46-18-15-30(16-19-46)36-42-37(45-44-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30H,15-16,18-19,22-24H2,1-2H3,(H,42,44,45)/t25-,26+
InChIKeyZOAZOJRIZYTSSL-WMPKNSHKSA-N
XLogP6.53
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,6S)-2,6-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]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-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]morpholine?
The IUPAC name of (2R,6S)-2,6-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]morpholine (CID 11650332) is (2R,6S)-2,6-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]morpholine.
What is the SMILES notation for (2R,6S)-2,6-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]morpholine?
The canonical SMILES for (2R,6S)-2,6-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]morpholine is C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-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]morpholine?
The InChIKey is ZOAZOJRIZYTSSL-WMPKNSHKSA-N. The full InChI is InChI=1S/C38H39N9O/c1-25-22-47(23-26(2)48-25)38-40-21-31-20-32(28-8-4-3-5-9-28)34(41-35(31)43-38)29-13-11-27(12-14-29)24-46-18-15-30(16-19-46)36-42-37(45-44-36)33-10-6-7-17-39-33/h3-14,17,20-21,25-26,30H,15-16,18-19,22-24H2,1-2H3,(H,42,44,45)/t25-,26+.
What are the key properties of (2R,6S)-2,6-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]morpholine?
(2R,6S)-2,6-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]morpholine has a molecular weight of 637.79 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-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]morpholine is sourced from PubChem (CID 11650332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).