1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H41F3N6O2 — CID 166560862

About 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166560862) has the molecular formula C31H41F3N6O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166560862
• Molecular Formula: C31H41F3N6O2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.32
• IUPAC Name: 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2c(C(F)(F)F)ccc(N)c2C)C3)[C@@H](C)C1
• InChI: InChI=1S/C31H41F3N6O2/c1-6-27(41)39-12-13-40(19(3)16-39)29-23-14-18(2)22(28-20(4)25(35)10-9-24(28)31(32,33)34)15-26(23)36-30(37-29)42-17-21-8-7-11-38(21)5/h6,9-10,18-19,21-22H,1,7-8,11-17,35H2,2-5H3/t18-,19-,21-,22-/m0/s1
• InChIKey: PPTYAJOWIDUHLF-LGGPRVQUSA-N
• XLogP: 4.60
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166560862) is 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2c(C(F)(F)F)ccc(N)c2C)C3)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is PPTYAJOWIDUHLF-LGGPRVQUSA-N. The full InChI is InChI=1S/C31H41F3N6O2/c1-6-27(41)39-12-13-40(19(3)16-39)29-23-14-18(2)22(28-20(4)25(35)10-9-24(28)31(32,33)34)15-26(23)36-30(37-29)42-17-21-8-7-11-38(21)5/h6,9-10,18-19,21-22H,1,7-8,11-17,35H2,2-5H3/t18-,19-,21-,22-/m0/s1.

What are the key properties of 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 586.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166560862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).