1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C30H28Cl2F3N7O4 — CID 175062394

IUPAC1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2N2CCOCC2)n1
InChIInChI=1S/C30H28Cl2F3N7O4/c1-44-24-5-3-4-23(26(24)42-10-12-46-13-11-42)39-27-21(32)16-36-28(41-27)40-22-9-7-18(15-25(22)45-2)38-29(43)37-17-6-8-20(31)19(14-17)30(33,34)35/h3-9,14-16H,10-13H2,1-2H3,(H2,37,38,43)(H2,36,39,40,41)
InChIKeyXKCHAZHVDYTKAJ-UHFFFAOYSA-N
MW678.50 g/mol
LogP7.79
Rot. Bonds9

About 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 175062394) has the molecular formula C30H28Cl2F3N7O4 and a molecular weight of 678.50 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID175062394
Molecular FormulaC30H28Cl2F3N7O4
Molecular Weight678.50 g/mol
Exact Mass677.15
IUPAC Name1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2N2CCOCC2)n1
InChIInChI=1S/C30H28Cl2F3N7O4/c1-44-24-5-3-4-23(26(24)42-10-12-46-13-11-42)39-27-21(32)16-36-28(41-27)40-22-9-7-18(15-25(22)45-2)38-29(43)37-17-6-8-20(31)19(14-17)30(33,34)35/h3-9,14-16H,10-13H2,1-2H3,(H2,37,38,43)(H2,36,39,40,41)
InChIKeyXKCHAZHVDYTKAJ-UHFFFAOYSA-N
XLogP7.79
TPSA121.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.50
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 175064208
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-2-N-(6-morpholin-4-yl-3-pyridinyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
CID 68911637
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol
CID 66830092
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 175062394) is 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC)c2N2CCOCC2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XKCHAZHVDYTKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N7O4/c1-44-24-5-3-4-23(26(24)42-10-12-46-13-11-42)39-27-21(32)16-36-28(41-27)40-22-9-7-18(15-25(22)45-2)38-29(43)37-17-6-8-20(31)19(14-17)30(33,34)35/h3-9,14-16H,10-13H2,1-2H3,(H2,37,38,43)(H2,36,39,40,41).
What are the key properties of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 678.50 g/mol, XLogP of 7.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 175062394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).