(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

About (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178138265) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID	178138265
Molecular Formula	C25H25N5O2S
Molecular Weight	459.58 g/mol
Exact Mass	459.17
IUPAC Name	(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	O=C(NCc1cc2cnccc2s1)[C@@H]1CCc2ncc(NCCCc3ccccc3)c(=O)n21
InChI	InChI=1S/C25H25N5O2S/c31-24(29-15-19-13-18-14-26-12-10-22(18)33-19)21-8-9-23-28-16-20(25(32)30(21)23)27-11-4-7-17-5-2-1-3-6-17/h1-3,5-6,10,12-14,16,21,27H,4,7-9,11,15H2,(H,29,31)/t21-/m0/s1
InChIKey	XKLQTIZBPAHBBW-NRFANRHFSA-N
XLogP	3.70
TPSA	88.91 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178138265) is (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1cc2cnccc2s1)[C@@H]1CCc2ncc(NCCCc3ccccc3)c(=O)n21.

What is the InChIKey of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is XKLQTIZBPAHBBW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-24(29-15-19-13-18-14-26-12-10-22(18)33-19)21-8-9-23-28-16-20(25(32)30(21)23)27-11-4-7-17-5-2-1-3-6-17/h1-3,5-6,10,12-14,16,21,27H,4,7-9,11,15H2,(H,29,31)/t21-/m0/s1.

What are the key properties of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178138265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).