1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C39H43F3N10O5S — CID 170639030

IUPAC1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc2cnc(NC3CCN(S(=O)(=O)c4cccc(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)c4)CC3)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C39H43F3N10O5S/c1-24-18-28-21-43-37(46-34(28)52(36(24)54)23-39(40,41)42)44-29-10-15-50(16-11-29)58(56,57)30-5-3-4-25(19-30)22-49-13-8-26(9-14-49)27-6-7-31-32(20-27)48(2)47-35(31)51-17-12-33(53)45-38(51)55/h3-7,18-21,26,29H,8-17,22-23H2,1-2H3,(H,43,44,46)(H,45,53,55)
InChIKeyKVBBATDVEZYNJM-UHFFFAOYSA-N
MW820.90 g/mol
LogP4.64
Rot. Bonds9

About 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639030) has the molecular formula C39H43F3N10O5S and a molecular weight of 820.90 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639030
Molecular FormulaC39H43F3N10O5S
Molecular Weight820.90 g/mol
Exact Mass820.31
IUPAC Name1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc2cnc(NC3CCN(S(=O)(=O)c4cccc(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)c4)CC3)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C39H43F3N10O5S/c1-24-18-28-21-43-37(46-34(28)52(36(24)54)23-39(40,41)42)44-29-10-15-50(16-11-29)58(56,57)30-5-3-4-25(19-30)22-49-13-8-26(9-14-49)27-6-7-31-32(20-27)48(2)47-35(31)51-17-12-33(53)45-38(51)55/h3-7,18-21,26,29H,8-17,22-23H2,1-2H3,(H,43,44,46)(H,45,53,55)
InChIKeyKVBBATDVEZYNJM-UHFFFAOYSA-N
XLogP4.64
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-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-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639030) is 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cc1cc2cnc(NC3CCN(S(=O)(=O)c4cccc(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)c4)CC3)nc2n(CC(F)(F)F)c1=O.
What is the InChIKey of 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is KVBBATDVEZYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N10O5S/c1-24-18-28-21-43-37(46-34(28)52(36(24)54)23-39(40,41)42)44-29-10-15-50(16-11-29)58(56,57)30-5-3-4-25(19-30)22-49-13-8-26(9-14-49)27-6-7-31-32(20-27)48(2)47-35(31)51-17-12-33(53)45-38(51)55/h3-7,18-21,26,29H,8-17,22-23H2,1-2H3,(H,43,44,46)(H,45,53,55).
What are the key properties of 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 820.90 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[1-[[3-[4-[[6-methyl-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).