4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine

C19H22FN5 — CID 169025747

IUPAC4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine
SMILESCN1CCN(CC#Cc2c(-c3ccc(N)cc3F)ccnc2N)CC1
InChIInChI=1S/C19H22FN5/c1-24-9-11-25(12-10-24)8-2-3-17-15(6-7-23-19(17)22)16-5-4-14(21)13-18(16)20/h4-7,13H,8-12,21H2,1H3,(H2,22,23)
InChIKeyOACIZVAEDFWZAS-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.65
Rot. Bonds2

About 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine

4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine (PubChem CID 169025747) has the molecular formula C19H22FN5 and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine
PubChem CID169025747
Molecular FormulaC19H22FN5
Molecular Weight339.42 g/mol
Exact Mass339.19
IUPAC Name4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine
SMILESCN1CCN(CC#Cc2c(-c3ccc(N)cc3F)ccnc2N)CC1
InChIInChI=1S/C19H22FN5/c1-24-9-11-25(12-10-24)8-2-3-17-15(6-7-23-19(17)22)16-5-4-14(21)13-18(16)20/h4-7,13H,8-12,21H2,1H3,(H2,22,23)
InChIKeyOACIZVAEDFWZAS-UHFFFAOYSA-N
XLogP1.65
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine?
The IUPAC name of 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine (CID 169025747) is 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine.
What is the SMILES notation for 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine?
The canonical SMILES for 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine is CN1CCN(CC#Cc2c(-c3ccc(N)cc3F)ccnc2N)CC1.
What is the InChIKey of 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine?
The InChIKey is OACIZVAEDFWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5/c1-24-9-11-25(12-10-24)8-2-3-17-15(6-7-23-19(17)22)16-5-4-14(21)13-18(16)20/h4-7,13H,8-12,21H2,1H3,(H2,22,23).
What are the key properties of 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine?
4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine has a molecular weight of 339.42 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 169025747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).