2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine

C19H25ClFN7O — CID 91970524

IUPAC2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cl)c(F)c3)n2)NN1
InChIInChI=1S/C19H25ClFN7O/c1-12-9-17(26-25-12)22-16-11-18(28-7-5-27(2)6-8-28)24-19(23-16)29-13-3-4-14(20)15(21)10-13/h3-4,10-12,17,25-26H,5-9H2,1-2H3,(H,22,23,24)
InChIKeyWZRSAOZEAHMOPV-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.44
Rot. Bonds5

About 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine

2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine (PubChem CID 91970524) has the molecular formula C19H25ClFN7O and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine
PubChem CID91970524
Molecular FormulaC19H25ClFN7O
Molecular Weight421.91 g/mol
Exact Mass421.18
IUPAC Name2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cl)c(F)c3)n2)NN1
InChIInChI=1S/C19H25ClFN7O/c1-12-9-17(26-25-12)22-16-11-18(28-7-5-27(2)6-8-28)24-19(23-16)29-13-3-4-14(20)15(21)10-13/h3-4,10-12,17,25-26H,5-9H2,1-2H3,(H,22,23,24)
InChIKeyWZRSAOZEAHMOPV-UHFFFAOYSA-N
XLogP2.44
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine (CID 91970524) is 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine is CC1CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cl)c(F)c3)n2)NN1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine?
The InChIKey is WZRSAOZEAHMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN7O/c1-12-9-17(26-25-12)22-16-11-18(28-7-5-27(2)6-8-28)24-19(23-16)29-13-3-4-14(20)15(21)10-13/h3-4,10-12,17,25-26H,5-9H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine?
2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine has a molecular weight of 421.91 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 91970524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).