1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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

C29H38F3N7O2 — CID 146380076

IUPAC1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2nc(N)ccc2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C29H38F3N7O2/c1-5-25(40)38-11-12-39(18(3)15-38)27-21-13-17(2)20(26-22(29(30,31)32)8-9-24(33)35-26)14-23(21)34-28(36-27)41-16-19-7-6-10-37(19)4/h5,8-9,17-20H,1,6-7,10-16H2,2-4H3,(H2,33,35)/t17-,18-,19-,20-/m0/s1
InChIKeyGHPZVJTVBYOWLU-MUGJNUQGSA-N
MW573.66 g/mol
LogP3.69
Rot. Bonds6

About 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 146380076) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 Name1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 CID146380076
Molecular FormulaC29H38F3N7O2
Molecular Weight573.66 g/mol
Exact Mass573.30
IUPAC Name1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2nc(N)ccc2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C29H38F3N7O2/c1-5-25(40)38-11-12-39(18(3)15-38)27-21-13-17(2)20(26-22(29(30,31)32)8-9-24(33)35-26)14-23(21)34-28(36-27)41-16-19-7-6-10-37(19)4/h5,8-9,17-20H,1,6-7,10-16H2,2-4H3,(H2,33,35)/t17-,18-,19-,20-/m0/s1
InChIKeyGHPZVJTVBYOWLU-MUGJNUQGSA-N
XLogP3.69
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 146380076) is 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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](c2nc(N)ccc2C(F)(F)F)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 GHPZVJTVBYOWLU-MUGJNUQGSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c1-5-25(40)38-11-12-39(18(3)15-38)27-21-13-17(2)20(26-22(29(30,31)32)8-9-24(33)35-26)14-23(21)34-28(36-27)41-16-19-7-6-10-37(19)4/h5,8-9,17-20H,1,6-7,10-16H2,2-4H3,(H2,33,35)/t17-,18-,19-,20-/m0/s1.
What are the key properties of 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 573.66 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-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 146380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).