methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate

C17H21F2N5O4S — CID 164925590

IUPACmethyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)=O)CC3)nc21
InChIInChI=1S/C17H21F2N5O4S/c1-28-13(25)9-24-15-10(7-12(14(18)19)16(24)26)8-20-17(22-15)21-11-3-5-23(6-4-11)29(2)27/h7-8,11,14H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyNHDSGSKMWCWHNN-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.07
Rot. Bonds6

About methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate

methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate (PubChem CID 164925590) has the molecular formula C17H21F2N5O4S and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
PubChem CID164925590
Molecular FormulaC17H21F2N5O4S
Molecular Weight429.45 g/mol
Exact Mass429.13
IUPAC Namemethyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)=O)CC3)nc21
InChIInChI=1S/C17H21F2N5O4S/c1-28-13(25)9-24-15-10(7-12(14(18)19)16(24)26)8-20-17(22-15)21-11-3-5-23(6-4-11)29(2)27/h7-8,11,14H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyNHDSGSKMWCWHNN-UHFFFAOYSA-N
XLogP1.07
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?
The IUPAC name of methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate (CID 164925590) is methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate.
What is the SMILES notation for methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?
The canonical SMILES for methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate is COC(=O)Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)=O)CC3)nc21.
What is the InChIKey of methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?
The InChIKey is NHDSGSKMWCWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O4S/c1-28-13(25)9-24-15-10(7-12(14(18)19)16(24)26)8-20-17(22-15)21-11-3-5-23(6-4-11)29(2)27/h7-8,11,14H,3-6,9H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?
methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate has a molecular weight of 429.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(difluoromethyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate is sourced from PubChem (CID 164925590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).