N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine

C23H22FN5OS — CID 59325640

IUPACN-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C23H22FN5OS/c1-29-7-5-18(6-8-29)30-22-11-20-15(9-19(22)21-13-31-14-26-21)12-25-23(28-20)27-17-4-2-3-16(24)10-17/h2-4,9-14,18H,5-8H2,1H3,(H,25,27,28)
InChIKeyYLLVUJBJNATRCR-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.11
Rot. Bonds5

About N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine

N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine (PubChem CID 59325640) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine
PubChem CID59325640
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC NameN-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C23H22FN5OS/c1-29-7-5-18(6-8-29)30-22-11-20-15(9-19(22)21-13-31-14-26-21)12-25-23(28-20)27-17-4-2-3-16(24)10-17/h2-4,9-14,18H,5-8H2,1H3,(H,25,27,28)
InChIKeyYLLVUJBJNATRCR-UHFFFAOYSA-N
XLogP5.11
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine?
The IUPAC name of N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine (CID 59325640) is N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine?
The canonical SMILES for N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine is CN1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine?
The InChIKey is YLLVUJBJNATRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-29-7-5-18(6-8-29)30-22-11-20-15(9-19(22)21-13-31-14-26-21)12-25-23(28-20)27-17-4-2-3-16(24)10-17/h2-4,9-14,18H,5-8H2,1H3,(H,25,27,28).
What are the key properties of N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine?
N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine has a molecular weight of 435.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 59325640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).