N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine

C22H20ClFN6 — CID 127045270

IUPACN-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl
InChIInChI=1S/C22H20ClFN6/c23-19-10-16(2-3-20(19)24)29-22-18-9-14(1-4-21(18)26-13-27-22)15-11-28-30(12-15)17-5-7-25-8-6-17/h1-4,9-13,17,25H,5-8H2,(H,26,27,29)
InChIKeyUIVCMCJROZMDFB-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.95
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 127045270) has the molecular formula C22H20ClFN6 and a molecular weight of 422.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
PubChem CID127045270
Molecular FormulaC22H20ClFN6
Molecular Weight422.90 g/mol
Exact Mass422.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl
InChIInChI=1S/C22H20ClFN6/c23-19-10-16(2-3-20(19)24)29-22-18-9-14(1-4-21(18)26-13-27-22)15-11-28-30(12-15)17-5-7-25-8-6-17/h1-4,9-13,17,25H,5-8H2,(H,26,27,29)
InChIKeyUIVCMCJROZMDFB-UHFFFAOYSA-N
XLogP4.95
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine (CID 127045270) is N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine is Fc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is UIVCMCJROZMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6/c23-19-10-16(2-3-20(19)24)29-22-18-9-14(1-4-21(18)26-13-27-22)15-11-28-30(12-15)17-5-7-25-8-6-17/h1-4,9-13,17,25H,5-8H2,(H,26,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 422.90 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 127045270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).