5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide

C28H27Cl2N7O4 — CID 11664350

IUPAC5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide
SMILESCCNC(=O)C1Oc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(NC(=O)NC(C)(C)C)nc4n3)cc2O1
InChIInChI=1S/C28H27Cl2N7O4/c1-5-31-24(38)25-40-19-10-9-15(12-20(19)41-25)33-26-32-13-14-11-16(21-17(29)7-6-8-18(21)30)23(34-22(14)35-26)36-27(39)37-28(2,3)4/h6-13,25H,5H2,1-4H3,(H,31,38)(H3,32,33,34,35,36,37,39)
InChIKeyPRZMLIKTJXORLJ-UHFFFAOYSA-N
MW596.48 g/mol
LogP5.90
Rot. Bonds6

About 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide

5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide (PubChem CID 11664350) has the molecular formula C28H27Cl2N7O4 and a molecular weight of 596.48 g/mol. Its IUPAC name is 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide.

Molecular Properties

Compound Name5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide
PubChem CID11664350
Molecular FormulaC28H27Cl2N7O4
Molecular Weight596.48 g/mol
Exact Mass595.15
IUPAC Name5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide
SMILESCCNC(=O)C1Oc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(NC(=O)NC(C)(C)C)nc4n3)cc2O1
InChIInChI=1S/C28H27Cl2N7O4/c1-5-31-24(38)25-40-19-10-9-15(12-20(19)41-25)33-26-32-13-14-11-16(21-17(29)7-6-8-18(21)30)23(34-22(14)35-26)36-27(39)37-28(2,3)4/h6-13,25H,5H2,1-4H3,(H,31,38)(H3,32,33,34,35,36,37,39)
InChIKeyPRZMLIKTJXORLJ-UHFFFAOYSA-N
XLogP5.90
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide?
The IUPAC name of 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide (CID 11664350) is 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide.
What is the SMILES notation for 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide?
The canonical SMILES for 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide is CCNC(=O)C1Oc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(NC(=O)NC(C)(C)C)nc4n3)cc2O1.
What is the InChIKey of 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide?
The InChIKey is PRZMLIKTJXORLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N7O4/c1-5-31-24(38)25-40-19-10-9-15(12-20(19)41-25)33-26-32-13-14-11-16(21-17(29)7-6-8-18(21)30)23(34-22(14)35-26)36-27(39)37-28(2,3)4/h6-13,25H,5H2,1-4H3,(H,31,38)(H3,32,33,34,35,36,37,39).
What are the key properties of 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide?
5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide has a molecular weight of 596.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-N-ethyl-1,3-benzodioxole-2-carboxamide is sourced from PubChem (CID 11664350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).