(1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H33ClN6O3 — CID 67264413

About (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67264413) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 67264413
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COCCN1CCc2ccc(OC)c(Nc3ncc(Cl)c(N[C@@H]4[C@H](C(N)=O)[C@H]5C=C[C@@H]4C5)n3)c2CC1
• InChI: InChI=1S/C26H33ClN6O3/c1-35-12-11-33-9-7-15-5-6-20(36-2)23(18(15)8-10-33)31-26-29-14-19(27)25(32-26)30-22-17-4-3-16(13-17)21(22)24(28)34/h3-6,14,16-17,21-22H,7-13H2,1-2H3,(H2,28,34)(H2,29,30,31,32)/t16-,17+,21+,22-/m0/s1
• InChIKey: SNBVMFPEMUORRR-DVRVPYBTSA-N
• XLogP: 3.02
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264413) is (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-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-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COCCN1CCc2ccc(OC)c(Nc3ncc(Cl)c(N[C@@H]4[C@H](C(N)=O)[C@H]5C=C[C@@H]4C5)n3)c2CC1.

What is the InChIKey of (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is SNBVMFPEMUORRR-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-35-12-11-33-9-7-15-5-6-20(36-2)23(18(15)8-10-33)31-26-29-14-19(27)25(32-26)30-22-17-4-3-16(13-17)21(22)24(28)34/h3-6,14,16-17,21-22H,7-13H2,1-2H3,(H2,28,34)(H2,29,30,31,32)/t16-,17+,21+,22-/m0/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67264413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).