1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C35H42N10O3 — CID 138376595

IUPAC1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCc4cn(C5CCN(Cc6ccccc6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)
InChIKeyICLLNANNWBTXCO-UHFFFAOYSA-N
MW650.79 g/mol
LogP5.67
Rot. Bonds10

About 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 138376595) has the molecular formula C35H42N10O3 and a molecular weight of 650.79 g/mol. Its IUPAC name is 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
PubChem CID138376595
Molecular FormulaC35H42N10O3
Molecular Weight650.79 g/mol
Exact Mass650.34
IUPAC Name1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCc4cn(C5CCN(Cc6ccccc6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)
InChIKeyICLLNANNWBTXCO-UHFFFAOYSA-N
XLogP5.67
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea with MolForge

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Related Compounds

N-(2-((4-(Diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido(2,3-d)pyrimidin-7-yl)-N'-(1,1-dimethylethyl)urea
CID 1401
PD-166866
CID 5328127
1,6-Naphthyridine 20
CID 5330130
1,6-Naphthyridine 23
CID 5330133
3-(3,5-dimethoxyphenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
CID 5330125
3-Tert-butyl-1-[3-(3,5-dimethoxyphenyl)-7-{[3-(morpholin-4-yl)propyl]amino}-1,6-naphthyridin-2-yl]urea
CID 5329004
1,6-Naphthyridine 17
CID 5330127
1,6-Naphthyridine 24
CID 5330134
Pyrido[2,3-d]pyrimidine 102
CID 5330166
Pyrido[2,3-d]pyrimidine 103
CID 5330167
Pyrido[2,3-d]pyrimidine 104
CID 5330168
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The IUPAC name of 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 138376595) is 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The canonical SMILES for 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is COc1cc(OC)cc(-c2cc3cnc(NCc4cn(C5CCN(Cc6ccccc6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The InChIKey is ICLLNANNWBTXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46).
What are the key properties of 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 650.79 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(1-benzylpiperidin-4-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 138376595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).