N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C31H38F3N7O4S — CID 162587288

IUPACN-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCCC12C[C@H]2NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1
InChIInChI=1S/C31H38F3N7O4S/c1-6-41-13-7-12-30(41)16-26(30)38-28(42)20-10-11-23(25(15-20)45-4)37-29-36-18-22(31(32,33)34)27(39-29)35-17-21-9-8-19(2)14-24(21)40(3)46(5,43)44/h8-11,14-15,18,26H,6-7,12-13,16-17H2,1-5H3,(H,38,42)(H2,35,36,37,39)/t26-,30?/m1/s1
InChIKeyCTBUSRQGRWJWNT-FIQOPJFZSA-N
MW661.75 g/mol
LogP4.92
Rot. Bonds11

About N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 162587288) has the molecular formula C31H38F3N7O4S and a molecular weight of 661.75 g/mol. Its IUPAC name is N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID162587288
Molecular FormulaC31H38F3N7O4S
Molecular Weight661.75 g/mol
Exact Mass661.27
IUPAC NameN-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCCC12C[C@H]2NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1
InChIInChI=1S/C31H38F3N7O4S/c1-6-41-13-7-12-30(41)16-26(30)38-28(42)20-10-11-23(25(15-20)45-4)37-29-36-18-22(31(32,33)34)27(39-29)35-17-21-9-8-19(2)14-24(21)40(3)46(5,43)44/h8-11,14-15,18,26H,6-7,12-13,16-17H2,1-5H3,(H,38,42)(H2,35,36,37,39)/t26-,30?/m1/s1
InChIKeyCTBUSRQGRWJWNT-FIQOPJFZSA-N
XLogP4.92
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.75
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
CID 46202781
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70668273
N-[2-[[[2-[4-[2-[(3'S)-3'-fluoro-1'-methylspiro[bicyclo[1.1.0]butane-2,4'-piperidine]-1-yl]acetyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 146930049
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220
N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205351
N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46203740
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
N-[2-[[[2-[4-[4-(3-fluoro-1-methylpiperidin-4-yl)-3-methylbut-2-enoyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 90750242
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58506314
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 162587288) is N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCCC12C[C@H]2NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.
What is the InChIKey of N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CTBUSRQGRWJWNT-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H38F3N7O4S/c1-6-41-13-7-12-30(41)16-26(30)38-28(42)20-10-11-23(25(15-20)45-4)37-29-36-18-22(31(32,33)34)27(39-29)35-17-21-9-8-19(2)14-24(21)40(3)46(5,43)44/h8-11,14-15,18,26H,6-7,12-13,16-17H2,1-5H3,(H,38,42)(H2,35,36,37,39)/t26-,30?/m1/s1.
What are the key properties of N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 661.75 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 162587288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).