1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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 144820184

About 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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 144820184) 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-[(3S)-1-[5-[[4-[(3S)-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 Name: 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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: 144820184
• Molecular Formula: C41H52ClF3N14O3
• Molecular Weight: 881.41 g/mol
• Exact Mass: 880.40
• IUPAC Name: 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
• SMILES: CNc1ncc(N(C)c2nccc(N3CC[C@H](NC(=O)Nc4ccc(CN(C)C)c(C(F)(F)F)c4)C3)n2)c(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(Cl)c3)C2)n1
• InChI: 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)/t30-,31-/m0/s1
• InChIKey: PBGLQEVOVWJDSF-CONSDPRKSA-N
• XLogP: 5.44
• TPSA: 171.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.41
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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 144820184) is 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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(N3CC[C@H](NC(=O)Nc4ccc(CN(C)C)c(C(F)(F)F)c4)C3)n2)c(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(Cl)c3)C2)n1.

What is the InChIKey of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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-CONSDPRKSA-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)/t30-,31-/m0/s1.

What are the key properties of 1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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-[(3S)-1-[5-[[4-[(3S)-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 144820184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).