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

C32H34F4N6O4 — CID 177031447

IUPACN-[(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
SMILESCOc1ncnc(Nc2cccc(N3CCOCC3)c2)c1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CCC1(C)C2
InChIInChI=1S/C32H34F4N6O4/c1-31-9-8-18(16-31)24(28(43)40-20-6-7-23(33)22(15-20)32(34,35)36)26(31)41-29(44)25-27(37-17-38-30(25)45-2)39-19-4-3-5-21(14-19)42-10-12-46-13-11-42/h3-7,14-15,17-18,24,26H,8-13,16H2,1-2H3,(H,40,43)(H,41,44)(H,37,38,39)/t18-,24+,26+,31?/m1/s1
InChIKeyDMBJQNCILRYIRO-CGUZFURBSA-N
MW642.65 g/mol
LogP5.40
Rot. Bonds8

About 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

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 (PubChem CID 177031447) has the molecular formula C32H34F4N6O4 and a molecular weight of 642.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177031447
Molecular FormulaC32H34F4N6O4
Molecular Weight642.65 g/mol
Exact Mass642.26
IUPAC NameN-[(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
SMILESCOc1ncnc(Nc2cccc(N3CCOCC3)c2)c1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CCC1(C)C2
InChIInChI=1S/C32H34F4N6O4/c1-31-9-8-18(16-31)24(28(43)40-20-6-7-23(33)22(15-20)32(34,35)36)26(31)41-29(44)25-27(37-17-38-30(25)45-2)39-19-4-3-5-21(14-19)42-10-12-46-13-11-42/h3-7,14-15,17-18,24,26H,8-13,16H2,1-2H3,(H,40,43)(H,41,44)(H,37,38,39)/t18-,24+,26+,31?/m1/s1
InChIKeyDMBJQNCILRYIRO-CGUZFURBSA-N
XLogP5.40
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(Nc2cccc(N3CCOCC3)c2)c1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CCC1(C)C2.
What is the InChIKey of 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?
The InChIKey is DMBJQNCILRYIRO-CGUZFURBSA-N. The full InChI is InChI=1S/C32H34F4N6O4/c1-31-9-8-18(16-31)24(28(43)40-20-6-7-23(33)22(15-20)32(34,35)36)26(31)41-29(44)25-27(37-17-38-30(25)45-2)39-19-4-3-5-21(14-19)42-10-12-46-13-11-42/h3-7,14-15,17-18,24,26H,8-13,16H2,1-2H3,(H,40,43)(H,41,44)(H,37,38,39)/t18-,24+,26+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177031447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).