7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one

C22H21Cl2FN6O2 — CID 157447131

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(N)c(Cl)cc(Cl)c4F)c(C)cc23)[C@H](C)C1
InChIInChI=1S/C22H21Cl2FN6O2/c1-4-16(32)29-5-6-30(12(3)9-29)21-13-7-11(2)31(22(33)19(13)27-10-28-21)20-17(25)14(23)8-15(24)18(20)26/h4,7-8,10,12H,1,5-6,9,26H2,2-3H3/t12-/m1/s1
InChIKeyJJYZTQUBRFZZEE-GFCCVEGCSA-N
MW491.35 g/mol
LogP3.34
Rot. Bonds3

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one

7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one (PubChem CID 157447131) has the molecular formula C22H21Cl2FN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
PubChem CID157447131
Molecular FormulaC22H21Cl2FN6O2
Molecular Weight491.35 g/mol
Exact Mass490.11
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(N)c(Cl)cc(Cl)c4F)c(C)cc23)[C@H](C)C1
InChIInChI=1S/C22H21Cl2FN6O2/c1-4-16(32)29-5-6-30(12(3)9-29)21-13-7-11(2)31(22(33)19(13)27-10-28-21)20-17(25)14(23)8-15(24)18(20)26/h4,7-8,10,12H,1,5-6,9,26H2,2-3H3/t12-/m1/s1
InChIKeyJJYZTQUBRFZZEE-GFCCVEGCSA-N
XLogP3.34
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
ethane;1-[4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154643902
16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
CID 166036505
1-[(3R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154644019
7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 157072301
7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
CID 172844861
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
CID 163881962
7-(2-amino-3,6-difluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155727117
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid
CID 175810658

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one (CID 157447131) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(N)c(Cl)cc(Cl)c4F)c(C)cc23)[C@H](C)C1.
What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is JJYZTQUBRFZZEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O2/c1-4-16(32)29-5-6-30(12(3)9-29)21-13-7-11(2)31(22(33)19(13)27-10-28-21)20-17(25)14(23)8-15(24)18(20)26/h4,7-8,10,12H,1,5-6,9,26H2,2-3H3/t12-/m1/s1.
What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 491.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 157447131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).