N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C28H39N7O3 — CID 167666654

About N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 167666654) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 167666654
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: COCC/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1
• InChI: InChI=1S/C28H39N7O3/c1-19(2)38-23-17-35(18-23)28(36)34-26-7-5-4-6-20-14-21(8-9-24(20)26)25-10-11-31-27(33-25)32-22(15-29)16-30-12-13-37-3/h8-11,14-16,19,23,26H,4-7,12-13,17-18,29H2,1-3H3,(H,34,36)(H,31,32,33)/b22-15?,30-16+
• InChIKey: QAZOSOPNWGAOOJ-IWFSGVRPSA-N
• XLogP: 3.66
• TPSA: 126.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 167666654) is N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is COCC/N=C/C(=CN)Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1.

What is the InChIKey of N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is QAZOSOPNWGAOOJ-IWFSGVRPSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-19(2)38-23-17-35(18-23)28(36)34-26-7-5-4-6-20-14-21(8-9-24(20)26)25-10-11-31-27(33-25)32-22(15-29)16-30-12-13-37-3/h8-11,14-16,19,23,26H,4-7,12-13,17-18,29H2,1-3H3,(H,34,36)(H,31,32,33)/b22-15?,30-16+.

What are the key properties of N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 167666654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).