N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C26H20F2N6O4 — CID 71555943

IUPACN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H20F2N6O4/c1-14-5-7-18(32-23(35)15-6-8-21-22(9-15)38-26(27,28)37-21)11-20(14)24(36)33-19-12-30-25(31-13-19)34-17-4-2-3-16(29)10-17/h2-13H,29H2,1H3,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyJLTISXGVYOBEBL-UHFFFAOYSA-N
MW518.48 g/mol
LogP4.94
Rot. Bonds6

About N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 71555943) has the molecular formula C26H20F2N6O4 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID71555943
Molecular FormulaC26H20F2N6O4
Molecular Weight518.48 g/mol
Exact Mass518.15
IUPAC NameN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H20F2N6O4/c1-14-5-7-18(32-23(35)15-6-8-21-22(9-15)38-26(27,28)37-21)11-20(14)24(36)33-19-12-30-25(31-13-19)34-17-4-2-3-16(29)10-17/h2-13H,29H2,1H3,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyJLTISXGVYOBEBL-UHFFFAOYSA-N
XLogP4.94
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 71555943) is N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is JLTISXGVYOBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O4/c1-14-5-7-18(32-23(35)15-6-8-21-22(9-15)38-26(27,28)37-21)11-20(14)24(36)33-19-12-30-25(31-13-19)34-17-4-2-3-16(29)10-17/h2-13H,29H2,1H3,(H,32,35)(H,33,36)(H,30,31,34).
What are the key properties of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).