1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea

C25H33Cl2N7O — CID 5328143

IUPAC1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C25H33Cl2N7O/c1-24(2,3)33-23(35)32-21-16(19-17(26)9-8-10-18(19)27)11-15-12-28-22(31-20(15)30-21)29-13-25(4,5)14-34(6)7/h8-12H,13-14H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKeyNEADWQYKOBKUBP-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.92
Rot. Bonds7

About 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328143) has the molecular formula C25H33Cl2N7O and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328143
Molecular FormulaC25H33Cl2N7O
Molecular Weight518.49 g/mol
Exact Mass517.21
IUPAC Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C25H33Cl2N7O/c1-24(2,3)33-23(35)32-21-16(19-17(26)9-8-10-18(19)27)11-15-12-28-22(31-20(15)30-21)29-13-25(4,5)14-34(6)7/h8-12H,13-14H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKeyNEADWQYKOBKUBP-UHFFFAOYSA-N
XLogP5.92
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328143) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1.
What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is NEADWQYKOBKUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N7O/c1-24(2,3)33-23(35)32-21-16(19-17(26)9-8-10-18(19)27)11-15-12-28-22(31-20(15)30-21)29-13-25(4,5)14-34(6)7/h8-12H,13-14H2,1-7H3,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 518.49 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).