4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C39H47ClF3N7O4S3 — CID 123160042

IUPAC4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(c1ccccc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4Cl)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C39H47ClF3N7O4S3/c1-27(28-9-5-4-6-10-28)49-20-16-30(17-21-49)50-22-18-32-35(24-50)44-26-45-38(32)47-57(53,54)31-13-14-34(37(23-31)56(51,52)39(41,42)43)46-29(15-19-48(2)3)25-55-36-12-8-7-11-33(36)40/h4-14,23,26-27,29-30,46H,15-22,24-25H2,1-3H3,(H,44,45,47)
InChIKeyHFKYICVBWNYELX-UHFFFAOYSA-N
MW866.50 g/mol
LogP7.33
Rot. Bonds15

About 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 123160042) has the molecular formula C39H47ClF3N7O4S3 and a molecular weight of 866.50 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID123160042
Molecular FormulaC39H47ClF3N7O4S3
Molecular Weight866.50 g/mol
Exact Mass865.25
IUPAC Name4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(c1ccccc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4Cl)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C39H47ClF3N7O4S3/c1-27(28-9-5-4-6-10-28)49-20-16-30(17-21-49)50-22-18-32-35(24-50)44-26-45-38(32)47-57(53,54)31-13-14-34(37(23-31)56(51,52)39(41,42)43)46-29(15-19-48(2)3)25-55-36-12-8-7-11-33(36)40/h4-14,23,26-27,29-30,46H,15-22,24-25H2,1-3H3,(H,44,45,47)
InChIKeyHFKYICVBWNYELX-UHFFFAOYSA-N
XLogP7.33
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.50
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 123160042) is 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(c1ccccc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4Cl)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is HFKYICVBWNYELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClF3N7O4S3/c1-27(28-9-5-4-6-10-28)49-20-16-30(17-21-49)50-22-18-32-35(24-50)44-26-45-38(32)47-57(53,54)31-13-14-34(37(23-31)56(51,52)39(41,42)43)46-29(15-19-48(2)3)25-55-36-12-8-7-11-33(36)40/h4-14,23,26-27,29-30,46H,15-22,24-25H2,1-3H3,(H,44,45,47).
What are the key properties of 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 866.50 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 123160042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).