N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide

C23H23ClFN7O — CID 139834848

IUPACN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
SMILESCC(C#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)N1CCN(C)CC1
InChIInChI=1S/C23H23ClFN7O/c1-15(32-9-7-31(2)8-10-32)3-6-22(33)30-21-12-17-20(13-26-21)27-14-28-23(17)29-16-4-5-19(25)18(24)11-16/h4-5,11-15H,7-10H2,1-2H3,(H,26,30,33)(H,27,28,29)
InChIKeyKAIHFEPQWCUQSJ-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.14
Rot. Bonds4

About N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide (PubChem CID 139834848) has the molecular formula C23H23ClFN7O and a molecular weight of 467.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
PubChem CID139834848
Molecular FormulaC23H23ClFN7O
Molecular Weight467.94 g/mol
Exact Mass467.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
SMILESCC(C#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)N1CCN(C)CC1
InChIInChI=1S/C23H23ClFN7O/c1-15(32-9-7-31(2)8-10-32)3-6-22(33)30-21-12-17-20(13-26-21)27-14-28-23(17)29-16-4-5-19(25)18(24)11-16/h4-5,11-15H,7-10H2,1-2H3,(H,26,30,33)(H,27,28,29)
InChIKeyKAIHFEPQWCUQSJ-UHFFFAOYSA-N
XLogP3.14
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate
CID 57478968
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 11706012
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 143748986
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide (CID 139834848) is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide is CC(C#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)N1CCN(C)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide?
The InChIKey is KAIHFEPQWCUQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O/c1-15(32-9-7-31(2)8-10-32)3-6-22(33)30-21-12-17-20(13-26-21)27-14-28-23(17)29-16-4-5-19(25)18(24)11-16/h4-5,11-15H,7-10H2,1-2H3,(H,26,30,33)(H,27,28,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide has a molecular weight of 467.94 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide is sourced from PubChem (CID 139834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).