2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine

C49H54F4N10O7S — CID 160699792

IUPAC2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine
SMILESCC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21.CC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)Cc3ccccc3)nc21.NC1CCOCC1
InChIInChI=1S/C23H20F2N4O3S.C21H23F2N5O3.C5H11NO/c1-14(2)28-29-21-16(10-20(22(29)30)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(31)13-15-6-4-3-5-7-15;1-12(2)27-28-19-13(11-24-21(26-19)25-15-5-7-30-8-6-15)9-18(20(28)29)31-17-4-3-14(22)10-16(17)23;6-5-1-3-7-4-2-5/h3-12,14,28H,13H2,1-2H3;3-4,9-12,15,27H,5-8H2,1-2H3,(H,24,25,26);5H,1-4,6H2
InChIKeyRQLVPIVIGUTMTQ-UHFFFAOYSA-N
MW1003.09 g/mol
LogP7.65
Rot. Bonds13

About 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine

2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine (PubChem CID 160699792) has the molecular formula C49H54F4N10O7S and a molecular weight of 1003.09 g/mol. Its IUPAC name is 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine.

Molecular Properties

Compound Name2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine
PubChem CID160699792
Molecular FormulaC49H54F4N10O7S
Molecular Weight1003.09 g/mol
Exact Mass1002.38
IUPAC Name2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine
SMILESCC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21.CC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)Cc3ccccc3)nc21.NC1CCOCC1
InChIInChI=1S/C23H20F2N4O3S.C21H23F2N5O3.C5H11NO/c1-14(2)28-29-21-16(10-20(22(29)30)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(31)13-15-6-4-3-5-7-15;1-12(2)27-28-19-13(11-24-21(26-19)25-15-5-7-30-8-6-15)9-18(20(28)29)31-17-4-3-14(22)10-16(17)23;6-5-1-3-7-4-2-5/h3-12,14,28H,13H2,1-2H3;3-4,9-12,15,27H,5-8H2,1-2H3,(H,24,25,26);5H,1-4,6H2
InChIKeyRQLVPIVIGUTMTQ-UHFFFAOYSA-N
XLogP7.65
TPSA211.66 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.09
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,4-difluorophenoxy)-8-[methyl(3-methylbutyl)amino]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434646
6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 52937241
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one
CID 23434577
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162321776
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573
6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159882081
6-(2,4-difluorophenoxy)-N-(oxan-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 11428301
2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162334766
3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one
CID 59097233
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162324159
6-(2,4-difluorophenoxy)-8-methyl-2-[[(2R)-1-(tetrazol-2-yl)propan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 44517632

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine?
The IUPAC name of 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine (CID 160699792) is 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine.
What is the SMILES notation for 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine?
The canonical SMILES for 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine is CC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21.CC(C)Nn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)Cc3ccccc3)nc21.NC1CCOCC1.
What is the InChIKey of 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine?
The InChIKey is RQLVPIVIGUTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S.C21H23F2N5O3.C5H11NO/c1-14(2)28-29-21-16(10-20(22(29)30)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(31)13-15-6-4-3-5-7-15;1-12(2)27-28-19-13(11-24-21(26-19)25-15-5-7-30-8-6-15)9-18(20(28)29)31-17-4-3-14(22)10-16(17)23;6-5-1-3-7-4-2-5/h3-12,14,28H,13H2,1-2H3;3-4,9-12,15,27H,5-8H2,1-2H3,(H,24,25,26);5H,1-4,6H2.
What are the key properties of 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine?
2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine has a molecular weight of 1003.09 g/mol, XLogP of 7.65, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-6-(2,4-difluorophenoxy)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(2,4-difluorophenoxy)-2-(oxan-4-ylamino)-8-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;oxan-4-amine is sourced from PubChem (CID 160699792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).