(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C25H28ClN5O3 — CID 154035627

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIInChI=1S/C25H28ClN5O3/c1-25(2)9-8-19(32)31(3)18-7-6-15(11-16(18)25)28-24-27-12-17(26)22(30-24)29-21-14-5-4-13(10-14)20(21)23(33)34/h4-7,11-14,20-21H,8-10H2,1-3H3,(H,33,34)(H2,27,28,29,30)/t13-,14+,20+,21-/m1/s1
InChIKeySZEQXZDYAAIJQA-VKTIVEEGSA-N
MW481.98 g/mol
LogP4.59
Rot. Bonds5

About (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 154035627) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID154035627
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIInChI=1S/C25H28ClN5O3/c1-25(2)9-8-19(32)31(3)18-7-6-15(11-16(18)25)28-24-27-12-17(26)22(30-24)29-21-14-5-4-13(10-14)20(21)23(33)34/h4-7,11-14,20-21H,8-10H2,1-3H3,(H,33,34)(H2,27,28,29,30)/t13-,14+,20+,21-/m1/s1
InChIKeySZEQXZDYAAIJQA-VKTIVEEGSA-N
XLogP4.59
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264670
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129111150
(1S,2S,3R,4R)-3-[[5-chloro-2-[(7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 154035595
N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264104
[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118273032
3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87458013
3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 123898196
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-phenylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782816
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 152750886
[3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118272729
3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
CID 143149918
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783195

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 154035627) is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)n3)ccc21.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SZEQXZDYAAIJQA-VKTIVEEGSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-25(2)9-8-19(32)31(3)18-7-6-15(11-16(18)25)28-24-27-12-17(26)22(30-24)29-21-14-5-4-13(10-14)20(21)23(33)34/h4-7,11-14,20-21H,8-10H2,1-3H3,(H,33,34)(H2,27,28,29,30)/t13-,14+,20+,21-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 481.98 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 154035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).