N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C45H54ClF3N6O4S3 — CID 88540017

IUPACN-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C45H54ClF3N6O4S3/c1-4-8-34(29-60-36-9-6-5-7-10-36)52-40-16-15-37(25-42(40)61(56,57)45(47,48)49)62(58,59)53-43-38-20-24-55(28-41(38)50-30-51-43)35-18-22-54(23-19-35)27-32-17-21-44(2,3)26-39(32)31-11-13-33(46)14-12-31/h5-7,9-16,25,30,34-35,52H,4,8,17-24,26-29H2,1-3H3,(H,50,51,53)
InChIKeyBVOUHCBXPGSSCX-UHFFFAOYSA-N
MW931.61 g/mol
LogP10.08
Rot. Bonds15

About N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88540017) has the molecular formula C45H54ClF3N6O4S3 and a molecular weight of 931.61 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID88540017
Molecular FormulaC45H54ClF3N6O4S3
Molecular Weight931.61 g/mol
Exact Mass930.30
IUPAC NameN-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C45H54ClF3N6O4S3/c1-4-8-34(29-60-36-9-6-5-7-10-36)52-40-16-15-37(25-42(40)61(56,57)45(47,48)49)62(58,59)53-43-38-20-24-55(28-41(38)50-30-51-43)35-18-22-54(23-19-35)27-32-17-21-44(2,3)26-39(32)31-11-13-33(46)14-12-31/h5-7,9-16,25,30,34-35,52H,4,8,17-24,26-29H2,1-3H3,(H,50,51,53)
InChIKeyBVOUHCBXPGSSCX-UHFFFAOYSA-N
XLogP10.08
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.61
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88540017) is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is CCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC2)C3)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is BVOUHCBXPGSSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClF3N6O4S3/c1-4-8-34(29-60-36-9-6-5-7-10-36)52-40-16-15-37(25-42(40)61(56,57)45(47,48)49)62(58,59)53-43-38-20-24-55(28-41(38)50-30-51-43)35-18-22-54(23-19-35)27-32-17-21-44(2,3)26-39(32)31-11-13-33(46)14-12-31/h5-7,9-16,25,30,34-35,52H,4,8,17-24,26-29H2,1-3H3,(H,50,51,53).
What are the key properties of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 931.61 g/mol, XLogP of 10.08, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-phenylsulfanylpentan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).