N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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

C27H37N7O3 — CID 167557545

About N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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-hydroxyethylimino)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 167557545) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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-hydroxyethylimino)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: 167557545
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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: CC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(NC(=CN)/C=N/CCO)n4)ccc32)C1
• InChI: InChI=1S/C27H37N7O3/c1-18(2)37-22-16-34(17-22)27(36)33-25-6-4-3-5-19-13-20(7-8-23(19)25)24-9-10-30-26(32-24)31-21(14-28)15-29-11-12-35/h7-10,13-15,18,22,25,35H,3-6,11-12,16-17,28H2,1-2H3,(H,33,36)(H,30,31,32)/b21-14?,29-15+
• InChIKey: WPWKCVICWNLUIR-IARPJUNSSA-N
• XLogP: 3.01
• TPSA: 137.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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-hydroxyethylimino)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 167557545) is N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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-hydroxyethylimino)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-hydroxyethylimino)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 CC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(NC(=CN)/C=N/CCO)n4)ccc32)C1.

What is the InChIKey of N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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 WPWKCVICWNLUIR-IARPJUNSSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-18(2)37-22-16-34(17-22)27(36)33-25-6-4-3-5-19-13-20(7-8-23(19)25)24-9-10-30-26(32-24)31-21(14-28)15-29-11-12-35/h7-10,13-15,18,22,25,35H,3-6,11-12,16-17,28H2,1-2H3,(H,33,36)(H,30,31,32)/b21-14?,29-15+.

What are the key properties of N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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-hydroxyethylimino)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 507.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1-amino-3-(2-hydroxyethylimino)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 167557545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).