3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene

C29H30FN7O2 — CID 144832358

About 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene

3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene (PubChem CID 144832358) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene.

Molecular Properties

• Compound Name: 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene
• PubChem CID: 144832358
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene
• SMILES: C=CC.[H]/N=C(\c1cc2cc(F)c(OCC=C)cc2[nH]1)c1c(N)ncnc1NC1Cc2ccccc2N(C=O)C1
• InChI: InChI=1S/C26H24FN7O2.C3H6/c1-2-7-36-22-11-19-16(9-18(22)27)10-20(33-19)24(28)23-25(29)30-13-31-26(23)32-17-8-15-5-3-4-6-21(15)34(12-17)14-35;1-3-2/h2-6,9-11,13-14,17,28,33H,1,7-8,12H2,(H3,29,30,31,32);3H,1H2,2H3/b28-24+
• InChIKey: XJGOXUOHOSDHRD-YTGAECEWSA-N
• XLogP: 4.85
• TPSA: 133.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene?

The IUPAC name of 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene (CID 144832358) is 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene.

What is the SMILES notation for 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene?

The canonical SMILES for 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene is C=CC.[H]/N=C(\c1cc2cc(F)c(OCC=C)cc2[nH]1)c1c(N)ncnc1NC1Cc2ccccc2N(C=O)C1.

What is the InChIKey of 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene?

The InChIKey is XJGOXUOHOSDHRD-YTGAECEWSA-N. The full InChI is InChI=1S/C26H24FN7O2.C3H6/c1-2-7-36-22-11-19-16(9-18(22)27)10-20(33-19)24(28)23-25(29)30-13-31-26(23)32-17-8-15-5-3-4-6-21(15)34(12-17)14-35;1-3-2/h2-6,9-11,13-14,17,28,33H,1,7-8,12H2,(H3,29,30,31,32);3H,1H2,2H3/b28-24+;.

What are the key properties of 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene?

3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene has a molecular weight of 527.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene is sourced from PubChem (CID 144832358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).