1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C23H25F3N4O3 — CID 167112964

IUPAC1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2COC(c2ccccc2C(F)(F)F)C3)C[C@@H]1C
InChIInChI=1S/C23H25F3N4O3/c1-4-20(31)30-10-9-29(12-14(30)2)21-16-13-33-19(11-18(16)27-22(28-21)32-3)15-7-5-6-8-17(15)23(24,25)26/h4-8,14,19H,1,9-13H2,2-3H3/t14-,19?/m0/s1
InChIKeyZMLYZSOGWOYHSB-KTQQKIMGSA-N
MW462.47 g/mol
LogP3.54
Rot. Bonds4

About 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167112964) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167112964
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2COC(c2ccccc2C(F)(F)F)C3)C[C@@H]1C
InChIInChI=1S/C23H25F3N4O3/c1-4-20(31)30-10-9-29(12-14(30)2)21-16-13-33-19(11-18(16)27-22(28-21)32-3)15-7-5-6-8-17(15)23(24,25)26/h4-8,14,19H,1,9-13H2,2-3H3/t14-,19?/m0/s1
InChIKeyZMLYZSOGWOYHSB-KTQQKIMGSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 167112964) is 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)nc3c2COC(c2ccccc2C(F)(F)F)C3)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZMLYZSOGWOYHSB-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-4-20(31)30-10-9-29(12-14(30)2)21-16-13-33-19(11-18(16)27-22(28-21)32-3)15-7-5-6-8-17(15)23(24,25)26/h4-8,14,19H,1,9-13H2,2-3H3/t14-,19?/m0/s1.
What are the key properties of 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).