4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline

C24H23FN6 — CID 71568134

IUPAC4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESFc1ccc([C@@H]2CNC[C@H]2c2nc(N3CCC3)c3cc(-c4cn[nH]c4)ccc3n2)cc1
InChIInChI=1S/C24H23FN6/c25-18-5-2-15(3-6-18)20-13-26-14-21(20)23-29-22-7-4-16(17-11-27-28-12-17)10-19(22)24(30-23)31-8-1-9-31/h2-7,10-12,20-21,26H,1,8-9,13-14H2,(H,27,28)/t20-,21+/m0/s1
InChIKeyJBGSUTXZCKJPKB-LEWJYISDSA-N
MW414.49 g/mol
LogP3.84
Rot. Bonds4

About 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline

4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline (PubChem CID 71568134) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline
PubChem CID71568134
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESFc1ccc([C@@H]2CNC[C@H]2c2nc(N3CCC3)c3cc(-c4cn[nH]c4)ccc3n2)cc1
InChIInChI=1S/C24H23FN6/c25-18-5-2-15(3-6-18)20-13-26-14-21(20)23-29-22-7-4-16(17-11-27-28-12-17)10-19(22)24(30-23)31-8-1-9-31/h2-7,10-12,20-21,26H,1,8-9,13-14H2,(H,27,28)/t20-,21+/m0/s1
InChIKeyJBGSUTXZCKJPKB-LEWJYISDSA-N
XLogP3.84
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The IUPAC name of 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline (CID 71568134) is 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The canonical SMILES for 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline is Fc1ccc([C@@H]2CNC[C@H]2c2nc(N3CCC3)c3cc(-c4cn[nH]c4)ccc3n2)cc1.
What is the InChIKey of 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The InChIKey is JBGSUTXZCKJPKB-LEWJYISDSA-N. The full InChI is InChI=1S/C24H23FN6/c25-18-5-2-15(3-6-18)20-13-26-14-21(20)23-29-22-7-4-16(17-11-27-28-12-17)10-19(22)24(30-23)31-8-1-9-31/h2-7,10-12,20-21,26H,1,8-9,13-14H2,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline?
4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline has a molecular weight of 414.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline is sourced from PubChem (CID 71568134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).