6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one

C18H18FN5O — CID 162498374

IUPAC6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one
SMILESCN1CC[C@H](n2c(Nc3cccnc3)nc3ccc(F)cc3c2=O)C1
InChIInChI=1S/C18H18FN5O/c1-23-8-6-14(11-23)24-17(25)15-9-12(19)4-5-16(15)22-18(24)21-13-3-2-7-20-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyYZCHCPVTEQLGOH-AWEZNQCLSA-N
MW339.37 g/mol
LogP2.55
Rot. Bonds3

About 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one

6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one (PubChem CID 162498374) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one
PubChem CID162498374
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one
SMILESCN1CC[C@H](n2c(Nc3cccnc3)nc3ccc(F)cc3c2=O)C1
InChIInChI=1S/C18H18FN5O/c1-23-8-6-14(11-23)24-17(25)15-9-12(19)4-5-16(15)22-18(24)21-13-3-2-7-20-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyYZCHCPVTEQLGOH-AWEZNQCLSA-N
XLogP2.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one (CID 162498374) is 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one is CN1CC[C@H](n2c(Nc3cccnc3)nc3ccc(F)cc3c2=O)C1.
What is the InChIKey of 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one?
The InChIKey is YZCHCPVTEQLGOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-23-8-6-14(11-23)24-17(25)15-9-12(19)4-5-16(15)22-18(24)21-13-3-2-7-20-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one?
6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one has a molecular weight of 339.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3S)-1-methylpyrrolidin-3-yl]-2-(pyridin-3-ylamino)quinazolin-4-one is sourced from PubChem (CID 162498374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).