3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea

C25H36ClN7O — CID 56683336

IUPAC3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1
InChIInChI=1S/C25H36ClN7O/c1-4-33-13-11-17-9-10-19(15-18(17)12-14-33)28-24-27-16-20(26)23(31-24)29-21-7-5-6-8-22(21)30-25(34)32(2)3/h9-10,15-16,21-22H,4-8,11-14H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t21-,22-/m1/s1
InChIKeyMIPFBSHTKYTXKN-FGZHOGPDSA-N
MW486.06 g/mol
LogP4.29
Rot. Bonds6

About 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea

3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea (PubChem CID 56683336) has the molecular formula C25H36ClN7O and a molecular weight of 486.06 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
PubChem CID56683336
Molecular FormulaC25H36ClN7O
Molecular Weight486.06 g/mol
Exact Mass485.27
IUPAC Name3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1
InChIInChI=1S/C25H36ClN7O/c1-4-33-13-11-17-9-10-19(15-18(17)12-14-33)28-24-27-16-20(26)23(31-24)29-21-7-5-6-8-22(21)30-25(34)32(2)3/h9-10,15-16,21-22H,4-8,11-14H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t21-,22-/m1/s1
InChIKeyMIPFBSHTKYTXKN-FGZHOGPDSA-N
XLogP4.29
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea (CID 56683336) is 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea is CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1.
What is the InChIKey of 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The InChIKey is MIPFBSHTKYTXKN-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H36ClN7O/c1-4-33-13-11-17-9-10-19(15-18(17)12-14-33)28-24-27-16-20(26)23(31-24)29-21-7-5-6-8-22(21)30-25(34)32(2)3/h9-10,15-16,21-22H,4-8,11-14H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t21-,22-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea has a molecular weight of 486.06 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 56683336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).