4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide

C30H40F2N10O5S — CID 178017514

IUPAC4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide
SMILESCN(CCN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)S(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C30H40F2N10O5S/c1-38(48(45,46)41-12-7-22(8-13-41)35-29-33-18-23(19-34-29)47-28(31)32)15-16-40-10-5-20(6-11-40)21-3-4-24-25(17-21)39(2)37-27(24)42-14-9-26(43)36-30(42)44/h3-4,17-20,22,28H,5-16H2,1-2H3,(H,33,34,35)(H,36,43,44)
InChIKeyNPABHOSKOUGAEE-UHFFFAOYSA-N
MW690.78 g/mol
LogP2.34
Rot. Bonds11

About 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide

4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide (PubChem CID 178017514) has the molecular formula C30H40F2N10O5S and a molecular weight of 690.78 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide
PubChem CID178017514
Molecular FormulaC30H40F2N10O5S
Molecular Weight690.78 g/mol
Exact Mass690.29
IUPAC Name4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide
SMILESCN(CCN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)S(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C30H40F2N10O5S/c1-38(48(45,46)41-12-7-22(8-13-41)35-29-33-18-23(19-34-29)47-28(31)32)15-16-40-10-5-20(6-11-40)21-3-4-24-25(17-21)39(2)37-27(24)42-14-9-26(43)36-30(42)44/h3-4,17-20,22,28H,5-16H2,1-2H3,(H,33,34,35)(H,36,43,44)
InChIKeyNPABHOSKOUGAEE-UHFFFAOYSA-N
XLogP2.34
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide with MolForge

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Related Compounds

1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178017743
1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177048939
1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565599
1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565744
1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565595
1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057046
6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
CID 178017605
1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057020
1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565712
3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178017702
4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile
CID 177367683
2-[[(2R)-1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]propan-2-yl]amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177048503

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide (CID 178017514) is 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide is CN(CCN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)S(=O)(=O)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide?
The InChIKey is NPABHOSKOUGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N10O5S/c1-38(48(45,46)41-12-7-22(8-13-41)35-29-33-18-23(19-34-29)47-28(31)32)15-16-40-10-5-20(6-11-40)21-3-4-24-25(17-21)39(2)37-27(24)42-14-9-26(43)36-30(42)44/h3-4,17-20,22,28H,5-16H2,1-2H3,(H,33,34,35)(H,36,43,44).
What are the key properties of 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide?
4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide has a molecular weight of 690.78 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 178017514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).