4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine

C23H30FN7 — CID 59148918

IUPAC4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(NCCc3cccc(F)c3)c3cccnc3n2)CC1
InChIInChI=1S/C23H30FN7/c1-30-13-15-31(16-14-30)12-4-10-27-23-28-21-20(7-3-9-25-21)22(29-23)26-11-8-18-5-2-6-19(24)17-18/h2-3,5-7,9,17H,4,8,10-16H2,1H3,(H2,25,26,27,28,29)
InChIKeyMWKWJIYLLQOQRB-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.87
Rot. Bonds9

About 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine

4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 59148918) has the molecular formula C23H30FN7 and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID59148918
Molecular FormulaC23H30FN7
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(NCCc3cccc(F)c3)c3cccnc3n2)CC1
InChIInChI=1S/C23H30FN7/c1-30-13-15-31(16-14-30)12-4-10-27-23-28-21-20(7-3-9-25-21)22(29-23)26-11-8-18-5-2-6-19(24)17-18/h2-3,5-7,9,17H,4,8,10-16H2,1H3,(H2,25,26,27,28,29)
InChIKeyMWKWJIYLLQOQRB-UHFFFAOYSA-N
XLogP2.87
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
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CID 667555
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
SD-208
CID 10316032
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
Sri-9439
CID 446752
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
6-N-methyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328376
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
[N-(2,4-Diaminopteridin-6-YL)-methyl]-dibenz[B,F]azepine
CID 446744

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine (CID 59148918) is 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine is CN1CCN(CCCNc2nc(NCCc3cccc(F)c3)c3cccnc3n2)CC1.
What is the InChIKey of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MWKWJIYLLQOQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7/c1-30-13-15-31(16-14-30)12-4-10-27-23-28-21-20(7-3-9-25-21)22(29-23)26-11-8-18-5-2-6-19(24)17-18/h2-3,5-7,9,17H,4,8,10-16H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 423.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59148918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).