1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea

C22H24ClFN6O — CID 127052994

IUPAC1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C22H24ClFN6O/c23-18-13-16(4-6-19(18)24)28-21-17-12-15(5-7-20(17)26-14-27-21)29-22(31)25-8-11-30-9-2-1-3-10-30/h4-7,12-14H,1-3,8-11H2,(H2,25,29,31)(H,26,27,28)
InChIKeyVXROMVYZCFBGLT-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 127052994) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID127052994
Molecular FormulaC22H24ClFN6O
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C22H24ClFN6O/c23-18-13-16(4-6-19(18)24)28-21-17-12-15(5-7-20(17)26-14-27-21)29-22(31)25-8-11-30-9-2-1-3-10-30/h4-7,12-14H,1-3,8-11H2,(H2,25,29,31)(H,26,27,28)
InChIKeyVXROMVYZCFBGLT-UHFFFAOYSA-N
XLogP4.77
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea (CID 127052994) is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is VXROMVYZCFBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O/c23-18-13-16(4-6-19(18)24)28-21-17-12-15(5-7-20(17)26-14-27-21)29-22(31)25-8-11-30-9-2-1-3-10-30/h4-7,12-14H,1-3,8-11H2,(H2,25,29,31)(H,26,27,28).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 442.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 127052994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).