(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

C27H35ClN6O3 — CID 67263935

IUPAC(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
SMILESCOCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
InChIInChI=1S/C27H35ClN6O3/c1-36-10-9-30-19-7-5-15-12-21(22(37-2)13-16(15)6-8-19)32-27-31-14-20(28)26(34-27)33-24-18-4-3-17(11-18)23(24)25(29)35/h3-4,12-14,17-19,23-24,30H,5-11H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t17-,18+,19?,23+,24-/m1/s1
InChIKeyPCMYEOULBFYWEU-WAWLPEEXSA-N
MW527.07 g/mol
LogP3.45
Rot. Bonds10

About (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

(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 (PubChem CID 67263935) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67263935
Molecular FormulaC27H35ClN6O3
Molecular Weight527.07 g/mol
Exact Mass526.25
IUPAC Name(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
SMILESCOCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
InChIInChI=1S/C27H35ClN6O3/c1-36-10-9-30-19-7-5-15-12-21(22(37-2)13-16(15)6-8-19)32-27-31-14-20(28)26(34-27)33-24-18-4-3-17(11-18)23(24)25(29)35/h3-4,12-14,17-19,23-24,30H,5-11H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t17-,18+,19?,23+,24-/m1/s1
InChIKeyPCMYEOULBFYWEU-WAWLPEEXSA-N
XLogP3.45
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
2-(7-(5-chloro-4-(2-methoxyphenylamino)pyrimidin-2-ylamino)-8-methoxy-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-N,N-dimethylacetamide
CID 53317354
(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-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
(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
(1S,2S,3R,4R)-3-[5-Chloro-2-(1-ethyl-8-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 67264510
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-(2-methoxyethylamino)-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 57522736
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7R)-4-methoxy-7-(2-methoxyethylamino)-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 57522737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1.
What is the InChIKey of (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?
The InChIKey is PCMYEOULBFYWEU-WAWLPEEXSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-36-10-9-30-19-7-5-15-12-21(22(37-2)13-16(15)6-8-19)32-27-31-14-20(28)26(34-27)33-24-18-4-3-17(11-18)23(24)25(29)35/h3-4,12-14,17-19,23-24,30H,5-11H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t17-,18+,19?,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.07 g/mol, XLogP of 3.45, 10 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-[[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 is sourced from PubChem (CID 67263935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).