8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one

C19H29F2N5O2S — CID 155065154

IUPAC8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCCC(C(F)F)N1C(=O)C(C)(C)Cc2cnc(NC3CCN(S(C)=O)CC3)nc21
InChIInChI=1S/C19H29F2N5O2S/c1-5-14(15(20)21)26-16-12(10-19(2,3)17(26)27)11-22-18(24-16)23-13-6-8-25(9-7-13)29(4)28/h11,13-15H,5-10H2,1-4H3,(H,22,23,24)
InChIKeyYPOLCKYZLZZLMZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.61
Rot. Bonds6

About 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one

8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155065154) has the molecular formula C19H29F2N5O2S and a molecular weight of 429.54 g/mol. Its IUPAC name is 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID155065154
Molecular FormulaC19H29F2N5O2S
Molecular Weight429.54 g/mol
Exact Mass429.20
IUPAC Name8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCCC(C(F)F)N1C(=O)C(C)(C)Cc2cnc(NC3CCN(S(C)=O)CC3)nc21
InChIInChI=1S/C19H29F2N5O2S/c1-5-14(15(20)21)26-16-12(10-19(2,3)17(26)27)11-22-18(24-16)23-13-6-8-25(9-7-13)29(4)28/h11,13-15H,5-10H2,1-4H3,(H,22,23,24)
InChIKeyYPOLCKYZLZZLMZ-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one (CID 155065154) is 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one is CCC(C(F)F)N1C(=O)C(C)(C)Cc2cnc(NC3CCN(S(C)=O)CC3)nc21.
What is the InChIKey of 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YPOLCKYZLZZLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O2S/c1-5-14(15(20)21)26-16-12(10-19(2,3)17(26)27)11-22-18(24-16)23-13-6-8-25(9-7-13)29(4)28/h11,13-15H,5-10H2,1-4H3,(H,22,23,24).
What are the key properties of 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one?
8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 429.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155065154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).