2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol

C24H24ClFN6O2 — CID 146268512

IUPAC2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C24H24ClFN6O2/c25-20-9-16(1-2-21(20)26)31-24-19-11-23(34-17-3-5-27-6-4-17)18(10-22(19)28-14-29-24)15-12-30-32(13-15)7-8-33/h1-2,9-14,17,27,33H,3-8H2,(H,28,29,31)
InChIKeyNWQHWXZFGCDJRA-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol

2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol (PubChem CID 146268512) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol
PubChem CID146268512
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C24H24ClFN6O2/c25-20-9-16(1-2-21(20)26)31-24-19-11-23(34-17-3-5-27-6-4-17)18(10-22(19)28-14-29-24)15-12-30-32(13-15)7-8-33/h1-2,9-14,17,27,33H,3-8H2,(H,28,29,31)
InChIKeyNWQHWXZFGCDJRA-UHFFFAOYSA-N
XLogP4.15
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol (CID 146268512) is 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol is OCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.
What is the InChIKey of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol?
The InChIKey is NWQHWXZFGCDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c25-20-9-16(1-2-21(20)26)31-24-19-11-23(34-17-3-5-27-6-4-17)18(10-22(19)28-14-29-24)15-12-30-32(13-15)7-8-33/h1-2,9-14,17,27,33H,3-8H2,(H,28,29,31).
What are the key properties of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol?
2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol has a molecular weight of 482.95 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-piperidin-4-yloxyquinazolin-7-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 146268512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).