2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

C129H127Cl2F9N24O16S4 — CID 159320506

IUPAC2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1.Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H33F3N6O4S.C32H30ClF3N6O4S.C32H33ClN6O4S.C32H31F3N6O4S/c1-22-8-9-26(39-30(43)23-6-4-7-24(18-23)33(34,35)36)19-29(22)31(44)40-27-20-37-32(38-21-27)41-25-10-12-28(13-11-25)47(45,46)17-5-16-42-14-2-3-15-42;33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42;1-22-6-4-7-23(18-22)30(40)36-25-10-13-29(33)28(19-25)31(41)37-26-20-34-32(35-21-26)38-24-8-11-27(12-9-24)44(42,43)17-5-16-39-14-2-3-15-39;33-32(34,35)24-8-3-6-22(18-24)29(42)38-26-9-4-7-23(19-26)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41/h4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,39,43)(H,40,44)(H,37,38,41);3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41);4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyLDRVKAXJKWNWSY-UHFFFAOYSA-N
MW2639.74 g/mol
LogP24.92
Rot. Bonds44

About 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 159320506) has the molecular formula C129H127Cl2F9N24O16S4 and a molecular weight of 2639.74 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID159320506
Molecular FormulaC129H127Cl2F9N24O16S4
Molecular Weight2639.74 g/mol
Exact Mass2636.80
IUPAC Name2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1.Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H33F3N6O4S.C32H30ClF3N6O4S.C32H33ClN6O4S.C32H31F3N6O4S/c1-22-8-9-26(39-30(43)23-6-4-7-24(18-23)33(34,35)36)19-29(22)31(44)40-27-20-37-32(38-21-27)41-25-10-12-28(13-11-25)47(45,46)17-5-16-42-14-2-3-15-42;33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42;1-22-6-4-7-23(18-22)30(40)36-25-10-13-29(33)28(19-25)31(41)37-26-20-34-32(35-21-26)38-24-8-11-27(12-9-24)44(42,43)17-5-16-39-14-2-3-15-39;33-32(34,35)24-8-3-6-22(18-24)29(42)38-26-9-4-7-23(19-26)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41/h4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,39,43)(H,40,44)(H,37,38,41);3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41);4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyLDRVKAXJKWNWSY-UHFFFAOYSA-N
XLogP24.92
TPSA533.56 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002639.74
LogP ≤ 524.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 159320506) is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1.Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LDRVKAXJKWNWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O4S.C32H30ClF3N6O4S.C32H33ClN6O4S.C32H31F3N6O4S/c1-22-8-9-26(39-30(43)23-6-4-7-24(18-23)33(34,35)36)19-29(22)31(44)40-27-20-37-32(38-21-27)41-25-10-12-28(13-11-25)47(45,46)17-5-16-42-14-2-3-15-42;33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42;1-22-6-4-7-23(18-22)30(40)36-25-10-13-29(33)28(19-25)31(41)37-26-20-34-32(35-21-26)38-24-8-11-27(12-9-24)44(42,43)17-5-16-39-14-2-3-15-39;33-32(34,35)24-8-3-6-22(18-24)29(42)38-26-9-4-7-23(19-26)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41/h4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,39,43)(H,40,44)(H,37,38,41);3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41);4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40).
What are the key properties of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2639.74 g/mol, XLogP of 24.92, 44 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[3-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159320506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).