(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

About (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178139056) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID	178139056
Molecular Formula	C29H34N6O2S
Molecular Weight	530.70 g/mol
Exact Mass	530.25
IUPAC Name	(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	CC(C)(C)c1ccc(CCCNc2cnc3n(c2=O)[C@H](C(=O)NCc2cc4cnc(N)cc4s2)CC3)cc1
InChI	InChI=1S/C29H34N6O2S/c1-29(2,3)20-8-6-18(7-9-20)5-4-12-31-22-17-33-26-11-10-23(35(26)28(22)37)27(36)34-16-21-13-19-15-32-25(30)14-24(19)38-21/h6-9,13-15,17,23,31H,4-5,10-12,16H2,1-3H3,(H2,30,32)(H,34,36)/t23-/m0/s1
InChIKey	CCVSXPCKMYDUIT-QHCPKHFHSA-N
XLogP	4.58
TPSA	114.93 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178139056) is (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(C)(C)c1ccc(CCCNc2cnc3n(c2=O)[C@H](C(=O)NCc2cc4cnc(N)cc4s2)CC3)cc1.

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

The InChIKey is CCVSXPCKMYDUIT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-29(2,3)20-8-6-18(7-9-20)5-4-12-31-22-17-33-26-11-10-23(35(26)28(22)37)27(36)34-16-21-13-19-15-32-25(30)14-24(19)38-21/h6-9,13-15,17,23,31H,4-5,10-12,16H2,1-3H3,(H2,30,32)(H,34,36)/t23-/m0/s1.

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

(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 530.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-(4-tert-butylphenyl)propylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178139056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).