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

C31H37F3N6O4 — CID 177031458

IUPAC4-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
SMILESCOc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O4/c1-17-3-6-20(12-21(17)31(32,33)34)37-26(41)22-18-4-5-19(11-18)24(22)38-27(42)23-25(35-16-36-28(23)43-2)39-29-13-30(14-29,15-29)40-7-9-44-10-8-40/h3,6,12,16,18-19,22,24H,4-5,7-11,13-15H2,1-2H3,(H,37,41)(H,38,42)(H,35,36,39)/t18-,19+,22+,24-,29?,30?/m1/s1
InChIKeyPEPDRNPKYZNTFP-HGEHRJMXSA-N
MW614.67 g/mol
LogP4.01
Rot. Bonds8

About 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

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 (PubChem CID 177031458) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177031458
Molecular FormulaC31H37F3N6O4
Molecular Weight614.67 g/mol
Exact Mass614.28
IUPAC Name4-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
SMILESCOc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O4/c1-17-3-6-20(12-21(17)31(32,33)34)37-26(41)22-18-4-5-19(11-18)24(22)38-27(42)23-25(35-16-36-28(23)43-2)39-29-13-30(14-29,15-29)40-7-9-44-10-8-40/h3,6,12,16,18-19,22,24H,4-5,7-11,13-15H2,1-2H3,(H,37,41)(H,38,42)(H,35,36,39)/t18-,19+,22+,24-,29?,30?/m1/s1
InChIKeyPEPDRNPKYZNTFP-HGEHRJMXSA-N
XLogP4.01
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.67
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is PEPDRNPKYZNTFP-HGEHRJMXSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-17-3-6-20(12-21(17)31(32,33)34)37-26(41)22-18-4-5-19(11-18)24(22)38-27(42)23-25(35-16-36-28(23)43-2)39-29-13-30(14-29,15-29)40-7-9-44-10-8-40/h3,6,12,16,18-19,22,24H,4-5,7-11,13-15H2,1-2H3,(H,37,41)(H,38,42)(H,35,36,39)/t18-,19+,22+,24-,29?,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 614.67 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).