N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine

C28H29F3N8O — CID 171405881

About N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine

N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine (PubChem CID 171405881) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine
• PubChem CID: 171405881
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine
• SMILES: [H]/N=C1\CCCc2nc(-c3c(OC)ncnc3C3CC3)nc(NCc3ccc(/N=C(C)/C=C(\N)C(F)(F)F)cc3)c21
• InChI: InChI=1S/C28H29F3N8O/c1-15(12-21(33)28(29,30)31)37-18-10-6-16(7-11-18)13-34-25-22-19(32)4-3-5-20(22)38-26(39-25)23-24(17-8-9-17)35-14-36-27(23)40-2/h6-7,10-12,14,17,32H,3-5,8-9,13,33H2,1-2H3,(H,34,38,39)/b21-12-,32-19+,37-15+
• InChIKey: ULSWRHDYFDJQFW-UTYVHLFZSA-N
• XLogP: 5.63
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine?

The IUPAC name of N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine (CID 171405881) is N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine.

What is the SMILES notation for N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine?

The canonical SMILES for N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine is [H]/N=C1\CCCc2nc(-c3c(OC)ncnc3C3CC3)nc(NCc3ccc(/N=C(C)/C=C(\N)C(F)(F)F)cc3)c21.

What is the InChIKey of N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine?

The InChIKey is ULSWRHDYFDJQFW-UTYVHLFZSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-15(12-21(33)28(29,30)31)37-18-10-6-16(7-11-18)13-34-25-22-19(32)4-3-5-20(22)38-26(39-25)23-24(17-8-9-17)35-14-36-27(23)40-2/h6-7,10-12,14,17,32H,3-5,8-9,13,33H2,1-2H3,(H,34,38,39)/b21-12-,32-19+,37-15+.

What are the key properties of N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine?

N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine has a molecular weight of 550.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(Z)-4-amino-5,5,5-trifluoropent-3-en-2-ylidene]amino]phenyl]methyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-imino-7,8-dihydro-6H-quinazolin-4-amine is sourced from PubChem (CID 171405881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).