1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H32FN5O2 — CID 167092722

IUPAC1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc(C)c2CC[C@@H]2Cc3cc(F)ccc3N(C)C2)CC1
InChIInChI=1S/C25H32FN5O2/c1-5-23(32)30-10-12-31(13-11-30)24-21(17(2)27-25(28-24)33-4)8-6-18-14-19-15-20(26)7-9-22(19)29(3)16-18/h5,7,9,15,18H,1,6,8,10-14,16H2,2-4H3/t18-/m1/s1
InChIKeyHYTWBNSYXDVFHD-GOSISDBHSA-N
MW453.56 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167092722) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167092722
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc(C)c2CC[C@@H]2Cc3cc(F)ccc3N(C)C2)CC1
InChIInChI=1S/C25H32FN5O2/c1-5-23(32)30-10-12-31(13-11-30)24-21(17(2)27-25(28-24)33-4)8-6-18-14-19-15-20(26)7-9-22(19)29(3)16-18/h5,7,9,15,18H,1,6,8,10-14,16H2,2-4H3/t18-/m1/s1
InChIKeyHYTWBNSYXDVFHD-GOSISDBHSA-N
XLogP3.01
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167092722) is 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)nc(C)c2CC[C@@H]2Cc3cc(F)ccc3N(C)C2)CC1.
What is the InChIKey of 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HYTWBNSYXDVFHD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-5-23(32)30-10-12-31(13-11-30)24-21(17(2)27-25(28-24)33-4)8-6-18-14-19-15-20(26)7-9-22(19)29(3)16-18/h5,7,9,15,18H,1,6,8,10-14,16H2,2-4H3/t18-/m1/s1.
What are the key properties of 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 453.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[(3R)-6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]ethyl]-2-methoxy-6-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167092722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).