N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

C31H36F4N6O4 — CID 177031630

IUPACN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCOc1nc(C)nc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C31H36F4N6O4/c1-16-36-25(40-29-13-30(14-29,15-29)41-7-9-45-10-8-41)23(28(37-16)44-2)27(43)39-24-18-4-3-17(11-18)22(24)26(42)38-19-5-6-21(32)20(12-19)31(33,34)35/h5-6,12,17-18,22,24H,3-4,7-11,13-15H2,1-2H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1
InChIKeyFRTMKHPXPJSYNU-JPOUIQOKSA-N
MW632.66 g/mol
LogP4.15
Rot. Bonds8

About N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (PubChem CID 177031630) has the molecular formula C31H36F4N6O4 and a molecular weight of 632.66 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
PubChem CID177031630
Molecular FormulaC31H36F4N6O4
Molecular Weight632.66 g/mol
Exact Mass632.27
IUPAC NameN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCOc1nc(C)nc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C31H36F4N6O4/c1-16-36-25(40-29-13-30(14-29,15-29)41-7-9-45-10-8-41)23(28(37-16)44-2)27(43)39-24-18-4-3-17(11-18)22(24)26(42)38-19-5-6-21(32)20(12-19)31(33,34)35/h5-6,12,17-18,22,24H,3-4,7-11,13-15H2,1-2H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1
InChIKeyFRTMKHPXPJSYNU-JPOUIQOKSA-N
XLogP4.15
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.66
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[(2R,3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]-4-methoxypyrimidine-5-carboxamide
CID 176177757
2-[2-[[4-Fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 176361490
N-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.2]octanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 176361799
5-N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-2,5-dicarboxamide
CID 176362051
4-chloro-N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxypyrimidine-5-carboxamide
CID 176362111
2-cyano-N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 176362346
N-[(2S,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1-methyl-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 177031447
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 177031449
4-methoxy-N-[(1S,2R,3S,4R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 177031458
2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 177031468
N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 177031471
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide
CID 177031478

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (CID 177031630) is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is COc1nc(C)nc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The InChIKey is FRTMKHPXPJSYNU-JPOUIQOKSA-N. The full InChI is InChI=1S/C31H36F4N6O4/c1-16-36-25(40-29-13-30(14-29,15-29)41-7-9-45-10-8-41)23(28(37-16)44-2)27(43)39-24-18-4-3-17(11-18)22(24)26(42)38-19-5-6-21(32)20(12-19)31(33,34)35/h5-6,12,17-18,22,24H,3-4,7-11,13-15H2,1-2H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide has a molecular weight of 632.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).