N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C22H27F2N7 — CID 155545924

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C22H27F2N7/c1-4-29-7-9-30(10-8-29)20-6-5-17(11-18(20)23)27-22-25-13-19(24)21(28-22)16-12-26-31(14-16)15(2)3/h5-6,11-15H,4,7-10H2,1-3H3,(H,25,27,28)
InChIKeyZKWFPNPBEPCISP-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.08
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155545924) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155545924
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C22H27F2N7/c1-4-29-7-9-30(10-8-29)20-6-5-17(11-18(20)23)27-22-25-13-19(24)21(28-22)16-12-26-31(14-16)15(2)3/h5-6,11-15H,4,7-10H2,1-3H3,(H,25,27,28)
InChIKeyZKWFPNPBEPCISP-UHFFFAOYSA-N
XLogP4.08
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155545924) is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is ZKWFPNPBEPCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-4-29-7-9-30(10-8-29)20-6-5-17(11-18(20)23)27-22-25-13-19(24)21(28-22)16-12-26-31(14-16)15(2)3/h5-6,11-15H,4,7-10H2,1-3H3,(H,25,27,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 427.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155545924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).