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

C31H41F4N7O2 — CID 146380287

IUPAC1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@H](C)[C@@H](c2nc(NC)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C31H41F4N7O2/c1-7-26(43)41-8-9-42(19(4)14-41)29-23-10-17(2)22(28-27(31(33,34)35)18(3)11-25(36-5)38-28)13-24(23)37-30(39-29)44-16-21-12-20(32)15-40(21)6/h7,11,17,19-22H,1,8-10,12-16H2,2-6H3,(H,36,38)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyIXRZDCUOQZWCIR-OCVXTVMPSA-N
MW619.71 g/mol
LogP4.40
Rot. Bonds7

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

1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146380287) has the molecular formula C31H41F4N7O2 and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146380287
Molecular FormulaC31H41F4N7O2
Molecular Weight619.71 g/mol
Exact Mass619.33
IUPAC Name1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2C[C@H](C)[C@@H](c2nc(NC)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIInChI=1S/C31H41F4N7O2/c1-7-26(43)41-8-9-42(19(4)14-41)29-23-10-17(2)22(28-27(31(33,34)35)18(3)11-25(36-5)38-28)13-24(23)37-30(39-29)44-16-21-12-20(32)15-40(21)6/h7,11,17,19-22H,1,8-10,12-16H2,2-6H3,(H,36,38)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyIXRZDCUOQZWCIR-OCVXTVMPSA-N
XLogP4.40
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 54.40
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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146380287) is 1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-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]3C[C@@H](F)CN3C)nc3c2C[C@H](C)[C@@H](c2nc(NC)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is IXRZDCUOQZWCIR-OCVXTVMPSA-N. The full InChI is InChI=1S/C31H41F4N7O2/c1-7-26(43)41-8-9-42(19(4)14-41)29-23-10-17(2)22(28-27(31(33,34)35)18(3)11-25(36-5)38-28)13-24(23)37-30(39-29)44-16-21-12-20(32)15-40(21)6/h7,11,17,19-22H,1,8-10,12-16H2,2-6H3,(H,36,38)/t17-,19-,20+,21-,22-/m0/s1.
What are the key properties of 1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(6S,7S)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 619.71 g/mol, XLogP of 4.40, 7 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)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146380287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).