(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile

C34H48FN7O3 — CID 155726776

IUPAC(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3=O)c2CC)CC1.CCC#N.CN1CCCC1
InChIInChI=1S/C26H32FN5O3.C5H11N.C3H5N/c1-5-20-21(15-18-14-17-8-9-19(27)16-22(17)30(4)25(18)34)28-26(35-7-3)29-24(20)32-12-10-31(11-13-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-9,16,18H,2,5,7,10-15H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t18-;;/m0../s1
InChIKeyNZOSPYXXCILFEM-NTEVMMBTSA-N
MW621.80 g/mol
LogP4.42
Rot. Bonds7

About (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile

(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile (PubChem CID 155726776) has the molecular formula C34H48FN7O3 and a molecular weight of 621.80 g/mol. Its IUPAC name is (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile.

Molecular Properties

Compound Name(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile
PubChem CID155726776
Molecular FormulaC34H48FN7O3
Molecular Weight621.80 g/mol
Exact Mass621.38
IUPAC Name(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3=O)c2CC)CC1.CCC#N.CN1CCCC1
InChIInChI=1S/C26H32FN5O3.C5H11N.C3H5N/c1-5-20-21(15-18-14-17-8-9-19(27)16-22(17)30(4)25(18)34)28-26(35-7-3)29-24(20)32-12-10-31(11-13-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-9,16,18H,2,5,7,10-15H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t18-;;/m0../s1
InChIKeyNZOSPYXXCILFEM-NTEVMMBTSA-N
XLogP4.42
TPSA105.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile with MolForge

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Related Compounds

1-[4-[2-ethoxy-5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155726611
1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile
CID 155726763
2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726780
CID 155726397
CID 155726397
acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 163374786
2-[4-[5-ethyl-6-[[(2R)-3-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726459
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
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
2-[4-[5-ethyl-6-[[(2S)-4-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726799
2-[4-[5-[2-[(2R)-7-fluoro-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726880
butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
CID 164925282
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile?
The IUPAC name of (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile (CID 155726776) is (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile.
What is the SMILES notation for (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile?
The canonical SMILES for (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile is C=CC(=O)N1CCN(c2nc(OCC)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3=O)c2CC)CC1.CCC#N.CN1CCCC1.
What is the InChIKey of (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile?
The InChIKey is NZOSPYXXCILFEM-NTEVMMBTSA-N. The full InChI is InChI=1S/C26H32FN5O3.C5H11N.C3H5N/c1-5-20-21(15-18-14-17-8-9-19(27)16-22(17)30(4)25(18)34)28-26(35-7-3)29-24(20)32-12-10-31(11-13-32)23(33)6-2;1-6-4-2-3-5-6;1-2-3-4/h6,8-9,16,18H,2,5,7,10-15H2,1,3-4H3;2-5H2,1H3;2H2,1H3/t18-;;/m0../s1.
What are the key properties of (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile?
(3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile has a molecular weight of 621.80 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-ethoxy-5-ethyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one;1-methylpyrrolidine;propanenitrile is sourced from PubChem (CID 155726776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).