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

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

4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137738) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID	178137738
Molecular Formula	C28H31N5O2S
Molecular Weight	501.66 g/mol
Exact Mass	501.22
IUPAC Name	4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	CCCc1cncc2cc(CNC(=O)C3CCc4ncc(NCCCc5ccccc5)c(=O)n43)sc12
InChI	InChI=1S/C28H31N5O2S/c1-2-7-20-15-29-16-21-14-22(36-26(20)21)17-32-27(34)24-11-12-25-31-18-23(28(35)33(24)25)30-13-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-16,18,24,30H,2,6-7,10-13,17H2,1H3,(H,32,34)
InChIKey	XZHMOORRSXNUQK-UHFFFAOYSA-N
XLogP	4.65
TPSA	88.91 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.65
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 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137738) is 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CCCc1cncc2cc(CNC(=O)C3CCc4ncc(NCCCc5ccccc5)c(=O)n43)sc12.

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

The InChIKey is XZHMOORRSXNUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-2-7-20-15-29-16-21-14-22(36-26(20)21)17-32-27(34)24-11-12-25-31-18-23(28(35)33(24)25)30-13-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-16,18,24,30H,2,6-7,10-13,17H2,1H3,(H,32,34).

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

4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-3-(3-phenylpropylamino)-N-[(7-propylthieno[3,2-c]pyridin-2-yl)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).