4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide

C19H20FN5O2 — CID 46869452

IUPAC4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OC)cc12)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O2/c1-22-9-16(11-4-3-5-12(20)6-11)25-19-15-8-13(27-2)7-14(18(21)26)17(15)23-10-24-19/h3-8,10,16,22H,9H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1
InChIKeyXQZHZCUJORPEOS-MRXNPFEDSA-N
MW369.40 g/mol
LogP2.25
Rot. Bonds7

About 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide

4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide (PubChem CID 46869452) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
PubChem CID46869452
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OC)cc12)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O2/c1-22-9-16(11-4-3-5-12(20)6-11)25-19-15-8-13(27-2)7-14(18(21)26)17(15)23-10-24-19/h3-8,10,16,22H,9H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1
InChIKeyXQZHZCUJORPEOS-MRXNPFEDSA-N
XLogP2.25
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide (CID 46869452) is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide is CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OC)cc12)c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide?
The InChIKey is XQZHZCUJORPEOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-22-9-16(11-4-3-5-12(20)6-11)25-19-15-8-13(27-2)7-14(18(21)26)17(15)23-10-24-19/h3-8,10,16,22H,9H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide?
4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide is sourced from PubChem (CID 46869452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).