1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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

C30H40F3N7O2 — CID 146389353

IUPAC1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C30H40F3N7O2/c1-6-25(41)39-10-11-40(19(4)15-39)28-22-12-17(2)21(27-26(30(31,32)33)18(3)13-24(34)36-27)14-23(22)35-29(37-28)42-16-20-8-7-9-38(20)5/h6,13,17,19-21H,1,7-12,14-16H2,2-5H3,(H2,34,36)/t17-,19+,20+,21-/m1/s1
InChIKeyGHZYVXVIHYEWRM-BVOGOJNSSA-N
MW587.69 g/mol
LogP4.00
Rot. Bonds6

About 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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 146389353) has the molecular formula C30H40F3N7O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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 CID146389353
Molecular FormulaC30H40F3N7O2
Molecular Weight587.69 g/mol
Exact Mass587.32
IUPAC Name1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C30H40F3N7O2/c1-6-25(41)39-10-11-40(19(4)15-39)28-22-12-17(2)21(27-26(30(31,32)33)18(3)13-24(34)36-27)14-23(22)35-29(37-28)42-16-20-8-7-9-38(20)5/h6,13,17,19-21H,1,7-12,14-16H2,2-5H3,(H2,34,36)/t17-,19+,20+,21-/m1/s1
InChIKeyGHZYVXVIHYEWRM-BVOGOJNSSA-N
XLogP4.00
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.00
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-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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 146389353) is 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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 GHZYVXVIHYEWRM-BVOGOJNSSA-N. The full InChI is InChI=1S/C30H40F3N7O2/c1-6-25(41)39-10-11-40(19(4)15-39)28-22-12-17(2)21(27-26(30(31,32)33)18(3)13-24(34)36-27)14-23(22)35-29(37-28)42-16-20-8-7-9-38(20)5/h6,13,17,19-21H,1,7-12,14-16H2,2-5H3,(H2,34,36)/t17-,19+,20+,21-/m1/s1.
What are the key properties of 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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-[(6R,7R)-7-[6-amino-4-methyl-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 587.69 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-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 146389353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).