7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine

C21H23FN4 — CID 97118171

IUPAC7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine
SMILESCc1ccccc1[C@@H]1CCN(CCNc2ncnc3cc(F)ccc23)C1
InChIInChI=1S/C21H23FN4/c1-15-4-2-3-5-18(15)16-8-10-26(13-16)11-9-23-21-19-7-6-17(22)12-20(19)24-14-25-21/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,24,25)/t16-/m1/s1
InChIKeyJTPYYHLHZBVFLS-MRXNPFEDSA-N
MW350.44 g/mol
LogP3.98
Rot. Bonds5

About 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine

7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 97118171) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine
PubChem CID97118171
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine
SMILESCc1ccccc1[C@@H]1CCN(CCNc2ncnc3cc(F)ccc23)C1
InChIInChI=1S/C21H23FN4/c1-15-4-2-3-5-18(15)16-8-10-26(13-16)11-9-23-21-19-7-6-17(22)12-20(19)24-14-25-21/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,24,25)/t16-/m1/s1
InChIKeyJTPYYHLHZBVFLS-MRXNPFEDSA-N
XLogP3.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine (CID 97118171) is 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine is Cc1ccccc1[C@@H]1CCN(CCNc2ncnc3cc(F)ccc23)C1.
What is the InChIKey of 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is JTPYYHLHZBVFLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN4/c1-15-4-2-3-5-18(15)16-8-10-26(13-16)11-9-23-21-19-7-6-17(22)12-20(19)24-14-25-21/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine?
7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 350.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 97118171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).