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

C30H31N9O5 — CID 102484589

IUPAC1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1nc2nc(NCc3cn(-c4ccc5c(c4)OCO5)nn3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C30H31N9O5/c1-4-5-8-31-30(40)36-28-24(18-9-22(41-2)13-23(10-18)42-3)11-19-14-32-29(35-27(19)34-28)33-15-20-16-39(38-37-20)21-6-7-25-26(12-21)44-17-43-25/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H3,31,32,33,34,35,36,40)
InChIKeyLYALQBMYXDBBFE-UHFFFAOYSA-N
MW597.64 g/mol
LogP4.55
Rot. Bonds11

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

1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea (PubChem CID 102484589) has the molecular formula C30H31N9O5 and a molecular weight of 597.64 g/mol. Its IUPAC name is 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea.

Molecular Properties

Compound Name1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea
PubChem CID102484589
Molecular FormulaC30H31N9O5
Molecular Weight597.64 g/mol
Exact Mass597.24
IUPAC Name1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1nc2nc(NCc3cn(-c4ccc5c(c4)OCO5)nn3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C30H31N9O5/c1-4-5-8-31-30(40)36-28-24(18-9-22(41-2)13-23(10-18)42-3)11-19-14-32-29(35-27(19)34-28)33-15-20-16-39(38-37-20)21-6-7-25-26(12-21)44-17-43-25/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H3,31,32,33,34,35,36,40)
InChIKeyLYALQBMYXDBBFE-UHFFFAOYSA-N
XLogP4.55
TPSA159.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine
CID 167770049
2-(1,3-benzodioxol-5-yloxy)-N-(butylcarbamoyl)acetamide
CID 9137733
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-butyl-3-(3,5-dimethoxyphenyl)urea
CID 47103671
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
CID 71855557
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4254442
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2038811
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea?
The IUPAC name of 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea (CID 102484589) is 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea.
What is the SMILES notation for 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea?
The canonical SMILES for 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea is CCCCNC(=O)Nc1nc2nc(NCc3cn(-c4ccc5c(c4)OCO5)nn3)ncc2cc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea?
The InChIKey is LYALQBMYXDBBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O5/c1-4-5-8-31-30(40)36-28-24(18-9-22(41-2)13-23(10-18)42-3)11-19-14-32-29(35-27(19)34-28)33-15-20-16-39(38-37-20)21-6-7-25-26(12-21)44-17-43-25/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H3,31,32,33,34,35,36,40).
What are the key properties of 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea?
1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea has a molecular weight of 597.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea is sourced from PubChem (CID 102484589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).