(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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 67264047

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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
SMILESCOCCNC1CCCc2c(ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2OC)C1
InChIInChI=1S/C27H35ClN6O3/c1-36-11-10-30-18-4-3-5-19-15(13-18)8-9-21(24(19)37-2)32-27-31-14-20(28)26(34-27)33-23-17-7-6-16(12-17)22(23)25(29)35/h6-9,14,16-18,22-23,30H,3-5,10-13H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t16-,17+,18?,22+,23-/m1/s1
InChIKeyWUMVPLDHJHJIIB-YLPKYUEMSA-N
MW527.07 g/mol
LogP3.45
Rot. Bonds10

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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-[[1-methoxy-6-(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 67264047) 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-[[1-methoxy-6-(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-[[1-methoxy-6-(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 CID67264047
Molecular FormulaC27H35ClN6O3
Molecular Weight527.07 g/mol
Exact Mass526.25
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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
SMILESCOCCNC1CCCc2c(ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2OC)C1
InChIInChI=1S/C27H35ClN6O3/c1-36-11-10-30-18-4-3-5-19-15(13-18)8-9-21(24(19)37-2)32-27-31-14-20(28)26(34-27)33-23-17-7-6-16(12-17)22(23)25(29)35/h6-9,14,16-18,22-23,30H,3-5,10-13H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t16-,17+,18?,22+,23-/m1/s1
InChIKeyWUMVPLDHJHJIIB-YLPKYUEMSA-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-[[1-methoxy-6-(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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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-[[1-methoxy-6-(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 67264047) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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-[[1-methoxy-6-(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-[[1-methoxy-6-(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 COCCNC1CCCc2c(ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2OC)C1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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 WUMVPLDHJHJIIB-YLPKYUEMSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-36-11-10-30-18-4-3-5-19-15(13-18)8-9-21(24(19)37-2)32-27-31-14-20(28)26(34-27)33-23-17-7-6-16(12-17)22(23)25(29)35/h6-9,14,16-18,22-23,30H,3-5,10-13H2,1-2H3,(H2,29,35)(H2,31,32,33,34)/t16-,17+,18?,22+,23-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-methoxy-6-(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-[[1-methoxy-6-(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-[[1-methoxy-6-(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 67264047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).