(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H30ClN7O3 — CID 66830198

IUPAC(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN1C(=O)C(N)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIInChI=1S/C25H30ClN7O3/c1-3-33-18-9-8-17(21(36-2)14(18)6-7-16(27)24(33)35)30-25-29-11-15(26)23(32-25)31-20-13-5-4-12(10-13)19(20)22(28)34/h4-5,8-9,11-13,16,19-20H,3,6-7,10,27H2,1-2H3,(H2,28,34)(H2,29,30,31,32)/t12-,13+,16?,19+,20-/m1/s1
InChIKeyDTSVTLZFHOTSSR-MNIIQNBQSA-N
MW512.01 g/mol
LogP2.60
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 66830198) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID66830198
Molecular FormulaC25H30ClN7O3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN1C(=O)C(N)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIInChI=1S/C25H30ClN7O3/c1-3-33-18-9-8-17(21(36-2)14(18)6-7-16(27)24(33)35)30-25-29-11-15(26)23(32-25)31-20-13-5-4-12(10-13)19(20)22(28)34/h4-5,8-9,11-13,16,19-20H,3,6-7,10,27H2,1-2H3,(H2,28,34)(H2,29,30,31,32)/t12-,13+,16?,19+,20-/m1/s1
InChIKeyDTSVTLZFHOTSSR-MNIIQNBQSA-N
XLogP2.60
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-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 67264480
(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
[(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118272773
[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
(1R,2R,3S,4S)-3-[[5-chloro-2-[(6-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67263929
[3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
CID 118272842
(1S,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134693061
(1R,2R,3S,4S)-3-[[5-chloro-2-[[(7R)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 125121498
(1S,2S,3R,4R)-3-[[5-chloro-2-[[4-methoxy-7-[2-methoxyethyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66830443
(1S,2S,3R,4R)-3-[[5-chloro-2-[(4-methoxy-6-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66829998
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134153244
7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 118272822

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 66830198) is (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN1C(=O)C(N)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC.
What is the InChIKey of (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is DTSVTLZFHOTSSR-MNIIQNBQSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-3-33-18-9-8-17(21(36-2)14(18)6-7-16(27)24(33)35)30-25-29-11-15(26)23(32-25)31-20-13-5-4-12(10-13)19(20)22(28)34/h4-5,8-9,11-13,16,19-20H,3,6-7,10,27H2,1-2H3,(H2,28,34)(H2,29,30,31,32)/t12-,13+,16?,19+,20-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 66830198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).