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

C31H32F4N6O4 — CID 177031449

IUPACN-[(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
SMILESCOc1ncnc(Nc2ccc(N3CCOCC3)cc2)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/C31H32F4N6O4/c1-44-30-25(27(36-16-37-30)38-19-4-7-21(8-5-19)41-10-12-45-13-11-41)29(43)40-26-18-3-2-17(14-18)24(26)28(42)39-20-6-9-23(32)22(15-20)31(33,34)35/h4-9,15-18,24,26H,2-3,10-14H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t17-,18+,24+,26-/m1/s1
InChIKeyHFJWRDZFVLETBW-SAHVADQDSA-N
MW628.63 g/mol
LogP5.01
Rot. Bonds8

About 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

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 (PubChem CID 177031449) has the molecular formula C31H32F4N6O4 and a molecular weight of 628.63 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-6-(4-morpholin-4-ylanilino)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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID177031449
Molecular FormulaC31H32F4N6O4
Molecular Weight628.63 g/mol
Exact Mass628.24
IUPAC NameN-[(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
SMILESCOc1ncnc(Nc2ccc(N3CCOCC3)cc2)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/C31H32F4N6O4/c1-44-30-25(27(36-16-37-30)38-19-4-7-21(8-5-19)41-10-12-45-13-11-41)29(43)40-26-18-3-2-17(14-18)24(26)28(42)39-20-6-9-23(32)22(15-20)31(33,34)35/h4-9,15-18,24,26H,2-3,10-14H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t17-,18+,24+,26-/m1/s1
InChIKeyHFJWRDZFVLETBW-SAHVADQDSA-N
XLogP5.01
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-6-(4-morpholin-4-ylanilino)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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 177031449) is 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.
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-6-(4-morpholin-4-ylanilino)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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is COc1ncnc(Nc2ccc(N3CCOCC3)cc2)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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is HFJWRDZFVLETBW-SAHVADQDSA-N. The full InChI is InChI=1S/C31H32F4N6O4/c1-44-30-25(27(36-16-37-30)38-19-4-7-21(8-5-19)41-10-12-45-13-11-41)29(43)40-26-18-3-2-17(14-18)24(26)28(42)39-20-6-9-23(32)22(15-20)31(33,34)35/h4-9,15-18,24,26H,2-3,10-14H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t17-,18+,24+,26-/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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
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 has a molecular weight of 628.63 g/mol, XLogP of 5.01, 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-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 177031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).