(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C21H18FN5OS — CID 59262706

IUPAC(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)C1
InChIInChI=1S/C21H18FN5OS/c22-13-2-1-3-15(8-13)25-21-24-10-12-4-5-17-16(19(12)26-21)9-18(29-17)20(28)27-7-6-14(23)11-27/h1-5,8-10,14H,6-7,11,23H2,(H,24,25,26)
InChIKeySWTHEYVUVJTAEG-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.90
Rot. Bonds3

About (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone

(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262706) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262706
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)C1
InChIInChI=1S/C21H18FN5OS/c22-13-2-1-3-15(8-13)25-21-24-10-12-4-5-17-16(19(12)26-21)9-18(29-17)20(28)27-7-6-14(23)11-27/h1-5,8-10,14H,6-7,11,23H2,(H,24,25,26)
InChIKeySWTHEYVUVJTAEG-UHFFFAOYSA-N
XLogP3.90
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone with MolForge

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Related Compounds

3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid
CID 70947123
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751
1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 59262748
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoroanilino)-3-pyridinyl]methanone
CID 124698734
7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one
CID 158802073
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
[2-(3-fluoroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264391
[2-[[(1S,2R)-2-phenylcyclopropyl]amino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262818
[2-(2-phenylethylamino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262640
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262706) is (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone is NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(F)c5)nc43)s2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is SWTHEYVUVJTAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c22-13-2-1-3-15(8-13)25-21-24-10-12-4-5-17-16(19(12)26-21)9-18(29-17)20(28)27-7-6-14(23)11-27/h1-5,8-10,14H,6-7,11,23H2,(H,24,25,26).
What are the key properties of (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 407.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).