N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C45H51ClF3N7O4S3 — CID 71719979

IUPACN-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C45H51ClF3N7O4S3/c1-31(38-11-7-8-12-39(38)32-13-15-33(46)16-14-32)55-24-20-35(21-25-55)56-26-22-40-42(28-56)50-30-51-44(40)53-63(59,60)37-17-18-41(43(27-37)62(57,58)45(47,48)49)52-34(19-23-54(2)3)29-61-36-9-5-4-6-10-36/h4-18,27,30-31,34-35,52H,19-26,28-29H2,1-3H3,(H,50,51,53)/t31?,34-/m1/s1
InChIKeySFKFJKZVOGQGAY-MGCITJBXSA-N
MW942.60 g/mol
LogP9.00
Rot. Bonds16

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

N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 71719979) has the molecular formula C45H51ClF3N7O4S3 and a molecular weight of 942.60 g/mol. Its IUPAC name is N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID71719979
Molecular FormulaC45H51ClF3N7O4S3
Molecular Weight942.60 g/mol
Exact Mass941.28
IUPAC NameN-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C45H51ClF3N7O4S3/c1-31(38-11-7-8-12-39(38)32-13-15-33(46)16-14-32)55-24-20-35(21-25-55)56-26-22-40-42(28-56)50-30-51-44(40)53-63(59,60)37-17-18-41(43(27-37)62(57,58)45(47,48)49)52-34(19-23-54(2)3)29-61-36-9-5-4-6-10-36/h4-18,27,30-31,34-35,52H,19-26,28-29H2,1-3H3,(H,50,51,53)/t31?,34-/m1/s1
InChIKeySFKFJKZVOGQGAY-MGCITJBXSA-N
XLogP9.00
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.60
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 71719979) is N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is SFKFJKZVOGQGAY-MGCITJBXSA-N. The full InChI is InChI=1S/C45H51ClF3N7O4S3/c1-31(38-11-7-8-12-39(38)32-13-15-33(46)16-14-32)55-24-20-35(21-25-55)56-26-22-40-42(28-56)50-30-51-44(40)53-63(59,60)37-17-18-41(43(27-37)62(57,58)45(47,48)49)52-34(19-23-54(2)3)29-61-36-9-5-4-6-10-36/h4-18,27,30-31,34-35,52H,19-26,28-29H2,1-3H3,(H,50,51,53)/t31?,34-/m1/s1.
What are the key properties of N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 942.60 g/mol, XLogP of 9.00, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 71719979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).