1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

C27H39N7O — CID 5328119

IUPAC1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C27H39N7O/c1-8-34(9-2)15-11-14-28-25-29-17-20-16-21(22-18(3)12-10-13-19(22)4)24(30-23(20)31-25)32-26(35)33-27(5,6)7/h10,12-13,16-17H,8-9,11,14-15H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKeyVCNDNCLJYTUPOX-UHFFFAOYSA-N
MW477.66 g/mol
LogP5.37
Rot. Bonds9

About 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328119) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328119
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C27H39N7O/c1-8-34(9-2)15-11-14-28-25-29-17-20-16-21(22-18(3)12-10-13-19(22)4)24(30-23(20)31-25)32-26(35)33-27(5,6)7/h10,12-13,16-17H,8-9,11,14-15H2,1-7H3,(H3,28,29,30,31,32,33,35)
InChIKeyVCNDNCLJYTUPOX-UHFFFAOYSA-N
XLogP5.37
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328119) is 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1.
What is the InChIKey of 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is VCNDNCLJYTUPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-8-34(9-2)15-11-14-28-25-29-17-20-16-21(22-18(3)12-10-13-19(22)4)24(30-23(20)31-25)32-26(35)33-27(5,6)7/h10,12-13,16-17H,8-9,11,14-15H2,1-7H3,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 477.66 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).