1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C41H52ClF3N14O3 — CID 123953712

IUPAC1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1ncc(N(C)c2nccc(N3CCC(NC(=O)Nc4ccc(CN(C)C)c(C(F)(F)F)c4)C3)n2)c(N2CCC(NC(=O)Nc3ccc(CN4CCOCC4)c(Cl)c3)C2)n1
InChIInChI=1S/C41H52ClF3N14O3/c1-46-37-48-21-34(36(54-37)59-14-11-31(25-59)52-40(61)50-29-8-6-27(33(42)20-29)23-57-15-17-62-18-16-57)56(4)38-47-12-9-35(53-38)58-13-10-30(24-58)51-39(60)49-28-7-5-26(22-55(2)3)32(19-28)41(43,44)45/h5-9,12,19-21,30-31H,10-11,13-18,22-25H2,1-4H3,(H,46,48,54)(H2,49,51,60)(H2,50,52,61)
InChIKeyPBGLQEVOVWJDSF-UHFFFAOYSA-N
MW881.41 g/mol
LogP5.44
Rot. Bonds13

About 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 123953712) has the molecular formula C41H52ClF3N14O3 and a molecular weight of 881.41 g/mol. Its IUPAC name is 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID123953712
Molecular FormulaC41H52ClF3N14O3
Molecular Weight881.41 g/mol
Exact Mass880.40
IUPAC Name1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1ncc(N(C)c2nccc(N3CCC(NC(=O)Nc4ccc(CN(C)C)c(C(F)(F)F)c4)C3)n2)c(N2CCC(NC(=O)Nc3ccc(CN4CCOCC4)c(Cl)c3)C2)n1
InChIInChI=1S/C41H52ClF3N14O3/c1-46-37-48-21-34(36(54-37)59-14-11-31(25-59)52-40(61)50-29-8-6-27(33(42)20-29)23-57-15-17-62-18-16-57)56(4)38-47-12-9-35(53-38)58-13-10-30(24-58)51-39(60)49-28-7-5-26(22-55(2)3)32(19-28)41(43,44)45/h5-9,12,19-21,30-31H,10-11,13-18,22-25H2,1-4H3,(H,46,48,54)(H2,49,51,60)(H2,50,52,61)
InChIKeyPBGLQEVOVWJDSF-UHFFFAOYSA-N
XLogP5.44
TPSA171.28 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.41
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea with MolForge

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Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
US11407737, Example 45
CID 162764923
N-[(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876704
N-(3-chloro-5-methyl-4-pyrazolidin-4-ylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 90831509
N-(3-chloro-5-methyl-4-pyrimidin-4-ylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91039351
N-[4-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91439463
N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91517733
N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91528322
1-[1-[2-(Methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 117995569
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472276
1-[3-Chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472277
[(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium
CID 143430911

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 123953712) is 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CNc1ncc(N(C)c2nccc(N3CCC(NC(=O)Nc4ccc(CN(C)C)c(C(F)(F)F)c4)C3)n2)c(N2CCC(NC(=O)Nc3ccc(CN4CCOCC4)c(Cl)c3)C2)n1.
What is the InChIKey of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is PBGLQEVOVWJDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52ClF3N14O3/c1-46-37-48-21-34(36(54-37)59-14-11-31(25-59)52-40(61)50-29-8-6-27(33(42)20-29)23-57-15-17-62-18-16-57)56(4)38-47-12-9-35(53-38)58-13-10-30(24-58)51-39(60)49-28-7-5-26(22-55(2)3)32(19-28)41(43,44)45/h5-9,12,19-21,30-31H,10-11,13-18,22-25H2,1-4H3,(H,46,48,54)(H2,49,51,60)(H2,50,52,61).
What are the key properties of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 881.41 g/mol, XLogP of 5.44, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 123953712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).