8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine

C25H27FN6 — CID 70942900

IUPAC8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
SMILESCc1cc(F)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H27FN6/c1-17-8-20-13-27-25(30-24(20)23(26)9-17)29-22-11-18(15-32-6-4-3-5-7-32)10-19(12-22)21-14-28-31(2)16-21/h8-14,16H,3-7,15H2,1-2H3,(H,27,29,30)
InChIKeyFMYWGNBCXKPVBL-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.21
Rot. Bonds5

About 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine

8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine (PubChem CID 70942900) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
PubChem CID70942900
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
SMILESCc1cc(F)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H27FN6/c1-17-8-20-13-27-25(30-24(20)23(26)9-17)29-22-11-18(15-32-6-4-3-5-7-32)10-19(12-22)21-14-28-31(2)16-21/h8-14,16H,3-7,15H2,1-2H3,(H,27,29,30)
InChIKeyFMYWGNBCXKPVBL-UHFFFAOYSA-N
XLogP5.21
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine (CID 70942900) is 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine is Cc1cc(F)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is FMYWGNBCXKPVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-17-8-20-13-27-25(30-24(20)23(26)9-17)29-22-11-18(15-32-6-4-3-5-7-32)10-19(12-22)21-14-28-31(2)16-21/h8-14,16H,3-7,15H2,1-2H3,(H,27,29,30).
What are the key properties of 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 430.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 70942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).