1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C38H42F2N10O5S — CID 170639074

IUPAC1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7cc(C(F)F)c(=O)n(C)c7n6)CC5)c4)CC3)cc21
InChIInChI=1S/C38H42F2N10O5S/c1-46-34-26(19-30(33(39)40)36(46)52)21-41-37(44-34)42-27-10-15-49(16-11-27)56(54,55)28-5-3-4-23(18-28)22-48-13-8-24(9-14-48)25-6-7-29-31(20-25)47(2)45-35(29)50-17-12-32(51)43-38(50)53/h3-7,18-21,24,27,33H,8-17,22H2,1-2H3,(H,41,42,44)(H,43,51,53)
InChIKeyVMXMGVQTSVWEDV-UHFFFAOYSA-N
MW788.88 g/mol
LogP4.24
Rot. Bonds9

About 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639074) has the molecular formula C38H42F2N10O5S and a molecular weight of 788.88 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639074
Molecular FormulaC38H42F2N10O5S
Molecular Weight788.88 g/mol
Exact Mass788.30
IUPAC Name1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7cc(C(F)F)c(=O)n(C)c7n6)CC5)c4)CC3)cc21
InChIInChI=1S/C38H42F2N10O5S/c1-46-34-26(19-30(33(39)40)36(46)52)21-41-37(44-34)42-27-10-15-49(16-11-27)56(54,55)28-5-3-4-23(18-28)22-48-13-8-24(9-14-48)25-6-7-29-31(20-25)47(2)45-35(29)50-17-12-32(51)43-38(50)53/h3-7,18-21,24,27,33H,8-17,22H2,1-2H3,(H,41,42,44)(H,43,51,53)
InChIKeyVMXMGVQTSVWEDV-UHFFFAOYSA-N
XLogP4.24
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[6-[1-[[3-[4-[[4-[1-(2-Fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 170639262
1-[1-Methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 172652590
1-[1-Methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177378753
(Z)-N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 67983120
N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 67983125
6-(3,5-Dimethyl-1-pyridin-4-ylsulfonylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89632808
6-(3,5-Dimethyl-1-pyridin-4-ylsulfinylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89822189
tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 142751766
tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 145444040
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444172
Tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 145444298
6-(Difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925469

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639074) is 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7cc(C(F)F)c(=O)n(C)c7n6)CC5)c4)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VMXMGVQTSVWEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N10O5S/c1-46-34-26(19-30(33(39)40)36(46)52)21-41-37(44-34)42-27-10-15-49(16-11-27)56(54,55)28-5-3-4-23(18-28)22-48-13-8-24(9-14-48)25-6-7-29-31(20-25)47(2)45-35(29)50-17-12-32(51)43-38(50)53/h3-7,18-21,24,27,33H,8-17,22H2,1-2H3,(H,41,42,44)(H,43,51,53).
What are the key properties of 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 788.88 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).