4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide

C20H18FN5O — CID 140665517

IUPAC4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide
SMILESC[C@@H](N1C=CC1)N(c1cccc(F)c1)c1ncnc2c(C(N)=O)cccc12
InChIInChI=1S/C20H18FN5O/c1-13(25-9-4-10-25)26(15-6-2-5-14(21)11-15)20-17-8-3-7-16(19(22)27)18(17)23-12-24-20/h2-9,11-13H,10H2,1H3,(H2,22,27)/t13-/m0/s1
InChIKeyMSFJTHPQALYHED-ZDUSSCGKSA-N
MW363.40 g/mol
LogP3.18
Rot. Bonds5

About 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide

4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide (PubChem CID 140665517) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide
PubChem CID140665517
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide
SMILESC[C@@H](N1C=CC1)N(c1cccc(F)c1)c1ncnc2c(C(N)=O)cccc12
InChIInChI=1S/C20H18FN5O/c1-13(25-9-4-10-25)26(15-6-2-5-14(21)11-15)20-17-8-3-7-16(19(22)27)18(17)23-12-24-20/h2-9,11-13H,10H2,1H3,(H2,22,27)/t13-/m0/s1
InChIKeyMSFJTHPQALYHED-ZDUSSCGKSA-N
XLogP3.18
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide?
The IUPAC name of 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide (CID 140665517) is 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide.
What is the SMILES notation for 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide?
The canonical SMILES for 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide is C[C@@H](N1C=CC1)N(c1cccc(F)c1)c1ncnc2c(C(N)=O)cccc12.
What is the InChIKey of 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide?
The InChIKey is MSFJTHPQALYHED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13(25-9-4-10-25)26(15-6-2-5-14(21)11-15)20-17-8-3-7-16(19(22)27)18(17)23-12-24-20/h2-9,11-13H,10H2,1H3,(H2,22,27)/t13-/m0/s1.
What are the key properties of 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide?
4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(1S)-1-(2H-azet-1-yl)ethyl]-3-fluoroanilino)quinazoline-8-carboxamide is sourced from PubChem (CID 140665517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).