(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

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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).