(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

C23H25ClN6O3 — CID 67263929

IUPAC(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
SMILESCOc1c(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)ccc2c1CCCC(=O)N2
InChIInChI=1S/C23H25ClN6O3/c1-33-20-13-3-2-4-17(31)27-15(13)7-8-16(20)28-23-26-10-14(24)22(30-23)29-19-12-6-5-11(9-12)18(19)21(25)32/h5-8,10-12,18-19H,2-4,9H2,1H3,(H2,25,32)(H,27,31)(H2,26,28,29,30)/t11-,12+,18+,19-/m0/s1
InChIKeyHTSATKVAACRDID-FUIXPZOKSA-N
MW468.95 g/mol
LogP3.24
Rot. Bonds6

About (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

(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 (PubChem CID 67263929) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67263929
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name(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
SMILESCOc1c(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)ccc2c1CCCC(=O)N2
InChIInChI=1S/C23H25ClN6O3/c1-33-20-13-3-2-4-17(31)27-15(13)7-8-16(20)28-23-26-10-14(24)22(30-23)29-19-12-6-5-11(9-12)18(19)21(25)32/h5-8,10-12,18-19H,2-4,9H2,1H3,(H2,25,32)(H,27,31)(H2,26,28,29,30)/t11-,12+,18+,19-/m0/s1
InChIKeyHTSATKVAACRDID-FUIXPZOKSA-N
XLogP3.24
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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-[[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-[[(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
3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123213801
(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 153449090
[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
3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 77193373
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)ccc2c1CCCC(=O)N2.
What is the InChIKey of (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?
The InChIKey is HTSATKVAACRDID-FUIXPZOKSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-33-20-13-3-2-4-17(31)27-15(13)7-8-16(20)28-23-26-10-14(24)22(30-23)29-19-12-6-5-11(9-12)18(19)21(25)32/h5-8,10-12,18-19H,2-4,9H2,1H3,(H2,25,32)(H,27,31)(H2,26,28,29,30)/t11-,12+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.95 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67263929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).