(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

C30H40ClN7O3 — CID 134153244

About (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

(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 (PubChem CID 134153244) has the molecular formula C30H40ClN7O3 and a molecular weight of 582.15 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134153244
• Molecular Formula: C30H40ClN7O3
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.29
• IUPAC Name: (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
• SMILES: COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2
• InChI: InChI=1S/C30H40ClN7O3/c1-41-27-22-4-2-3-21(38-11-9-37(10-12-38)13-14-39)16-18(22)7-8-24(27)34-30-33-17-23(31)29(36-30)35-26-20-6-5-19(15-20)25(26)28(32)40/h5-8,17,19-21,25-26,39H,2-4,9-16H2,1H3,(H2,32,40)(H2,33,34,35,36)/t19-,20+,21+,25+,26-/m1/s1
• InChIKey: ACYSIZUFQATBIE-WJTOECGUSA-N
• XLogP: 2.83
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2.

What is the InChIKey of (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?

The InChIKey is ACYSIZUFQATBIE-WJTOECGUSA-N. The full InChI is InChI=1S/C30H40ClN7O3/c1-41-27-22-4-2-3-21(38-11-9-37(10-12-38)13-14-39)16-18(22)7-8-24(27)34-30-33-17-23(31)29(36-30)35-26-20-6-5-19(15-20)25(26)28(32)40/h5-8,17,19-21,25-26,39H,2-4,9-16H2,1H3,(H2,32,40)(H2,33,34,35,36)/t19-,20+,21+,25+,26-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 582.15 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134153244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).