6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one

C26H21F2N5OS — CID 139552354

IUPAC6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)CNc1ncc2cn(-c3ccc4ncsc4c3)c(=O)c(-c3ccc(C4CC4)cc3)c2n1
InChIInChI=1S/C26H21F2N5OS/c1-26(27,28)13-30-25-29-11-18-12-33(19-8-9-20-21(10-19)35-14-31-20)24(34)22(23(18)32-25)17-6-4-16(5-7-17)15-2-3-15/h4-12,14-15H,2-3,13H2,1H3,(H,30,32)
InChIKeyTVRNDZCFDSIALO-UHFFFAOYSA-N
MW489.55 g/mol
LogP6.00
Rot. Bonds6

About 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one

6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552354) has the molecular formula C26H21F2N5OS and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552354
Molecular FormulaC26H21F2N5OS
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)CNc1ncc2cn(-c3ccc4ncsc4c3)c(=O)c(-c3ccc(C4CC4)cc3)c2n1
InChIInChI=1S/C26H21F2N5OS/c1-26(27,28)13-30-25-29-11-18-12-33(19-8-9-20-21(10-19)35-14-31-20)24(34)22(23(18)32-25)17-6-4-16(5-7-17)15-2-3-15/h4-12,14-15H,2-3,13H2,1H3,(H,30,32)
InChIKeyTVRNDZCFDSIALO-UHFFFAOYSA-N
XLogP6.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139552354) is 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one is CC(F)(F)CNc1ncc2cn(-c3ccc4ncsc4c3)c(=O)c(-c3ccc(C4CC4)cc3)c2n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is TVRNDZCFDSIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5OS/c1-26(27,28)13-30-25-29-11-18-12-33(19-8-9-20-21(10-19)35-14-31-20)24(34)22(23(18)32-25)17-6-4-16(5-7-17)15-2-3-15/h4-12,14-15H,2-3,13H2,1H3,(H,30,32).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 489.55 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-8-(4-cyclopropylphenyl)-2-(2,2-difluoropropylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).