(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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

C28H35ClN6O3 — CID 67263749

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2
InChIInChI=1S/C28H35ClN6O3/c1-37-23-14-17-5-7-20(35-8-10-38-11-9-35)6-4-16(17)13-22(23)32-28-31-15-21(29)27(34-28)33-25-19-3-2-18(12-19)24(25)26(30)36/h2-3,13-15,18-20,24-25H,4-12H2,1H3,(H2,30,36)(H2,31,32,33,34)/t18-,19+,20?,24+,25-/m1/s1
InChIKeyRHASSTKLKPXOCX-GYOSUJERSA-N
MW539.08 g/mol
LogP3.55
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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

(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 (PubChem CID 67263749) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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
PubChem CID67263749
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2
InChIInChI=1S/C28H35ClN6O3/c1-37-23-14-17-5-7-20(35-8-10-38-11-9-35)6-4-16(17)13-22(23)32-28-31-15-21(29)27(34-28)33-25-19-3-2-18(12-19)24(25)26(30)36/h2-3,13-15,18-20,24-25H,4-12H2,1H3,(H2,30,36)(H2,31,32,33,34)/t18-,19+,20?,24+,25-/m1/s1
InChIKeyRHASSTKLKPXOCX-GYOSUJERSA-N
XLogP3.55
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cep-37440
CID 71721648
(1S,2S,3R,4R)-3-((5-chloro-2-(((S)-1-methoxy-7-morpholino-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 57325421
(1S,2S,3R,4R)-3-[5-Chloro-2-(1-ethyl-6-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 25229528
Cep-37440 R-isomer
CID 91885506
4-(cyclopentylamino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291414
2-(7-(5-chloro-4-(4-morpholinophenylamino)pyrimidin-2-ylamino)-8-methoxy-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-N,N-dimethylacetamide
CID 53317353
(1S,2S,3R,4R)-3-[5-Chloro-2-((R)-1-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino)-pyrimidin-4-ylamino]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 57522850
(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-[[3-methoxy-7-(2-methoxyethylamino)-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 67263935
(1S,2S,3R,4R)-3-{5-Chloro-2-[1-methoxy-6-(2-methoxy-ethylamino)-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 67264047
(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-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 67264228
(1S,2S,3R,4R)-3-{5-Chloro-2-[1-methoxy-7-(4-methyl-piperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 67264246

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 67263749) is (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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?
The InChIKey is RHASSTKLKPXOCX-GYOSUJERSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-37-23-14-17-5-7-20(35-8-10-38-11-9-35)6-4-16(17)13-22(23)32-28-31-15-21(29)27(34-28)33-25-19-3-2-18(12-19)24(25)26(30)36/h2-3,13-15,18-20,24-25H,4-12H2,1H3,(H2,30,36)(H2,31,32,33,34)/t18-,19+,20?,24+,25-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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?
(1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 has a molecular weight of 539.08 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-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 is sourced from PubChem (CID 67263749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).