1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol

C31H42F4N6O2 — CID 146389761

About 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol

1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol (PubChem CID 146389761) has the molecular formula C31H42F4N6O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol
• PubChem CID: 146389761
• Molecular Formula: C31H42F4N6O2
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.33
• IUPAC Name: 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol
• SMILES: C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
• InChI: InChI=1S/C31H42F4N6O2/c1-6-25(42)40-10-11-41(19(4)15-40)29-22-12-17(2)21(26-27(31(33,34)35)18(3)13-23(36)28(26)32)14-24(22)37-30(38-29)43-16-20-8-7-9-39(20)5/h6,13,17,19-21,25,42H,1,7-12,14-16,36H2,2-5H3/t17-,19+,20+,21-,25?/m1/s1
• InChIKey: WORRXMTULFDEIQ-JRZYGRONSA-N
• XLogP: 4.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol?

The IUPAC name of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol (CID 146389761) is 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol.

What is the SMILES notation for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol?

The canonical SMILES for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol?

The InChIKey is WORRXMTULFDEIQ-JRZYGRONSA-N. The full InChI is InChI=1S/C31H42F4N6O2/c1-6-25(42)40-10-11-41(19(4)15-40)29-22-12-17(2)21(26-27(31(33,34)35)18(3)13-23(36)28(26)32)14-24(22)37-30(38-29)43-16-20-8-7-9-39(20)5/h6,13,17,19-21,25,42H,1,7-12,14-16,36H2,2-5H3/t17-,19+,20+,21-,25?/m1/s1.

What are the key properties of 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol?

1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol has a molecular weight of 606.71 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-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-ol is sourced from PubChem (CID 146389761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).