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

C25H27N5OS — CID 59262642

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CC[C@@H](N)C5)cc4c3n2)c1
InChIInChI=1S/C25H27N5OS/c1-25(2,3)16-5-4-6-18(11-16)28-24-27-13-15-7-8-20-19(22(15)29-24)12-21(32-20)23(31)30-10-9-17(26)14-30/h4-8,11-13,17H,9-10,14,26H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyQBHNYWKPWDMRMD-QGZVFWFLSA-N
MW445.59 g/mol
LogP5.06
Rot. Bonds3

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

[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262642) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262642
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CC[C@@H](N)C5)cc4c3n2)c1
InChIInChI=1S/C25H27N5OS/c1-25(2,3)16-5-4-6-18(11-16)28-24-27-13-15-7-8-20-19(22(15)29-24)12-21(32-20)23(31)30-10-9-17(26)14-30/h4-8,11-13,17H,9-10,14,26H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyQBHNYWKPWDMRMD-QGZVFWFLSA-N
XLogP5.06
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262642) is [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CC[C@@H](N)C5)cc4c3n2)c1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is QBHNYWKPWDMRMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-25(2,3)16-5-4-6-18(11-16)28-24-27-13-15-7-8-20-19(22(15)29-24)12-21(32-20)23(31)30-10-9-17(26)14-30/h4-8,11-13,17H,9-10,14,26H2,1-3H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).