(6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C25H29N5O2S — CID 178137651

IUPAC(6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1cc2c(s1)CCNC2)[C@@H]1CCc2ncc(NCCCc3ccccc3)c(=O)n21
InChIInChI=1S/C25H29N5O2S/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/h1-3,5-6,13,16,21,26-27H,4,7-12,14-15H2,(H,29,31)/t21-/m0/s1
InChIKeyMUQVNVOTSXEZPI-NRFANRHFSA-N
MW463.61 g/mol
LogP2.80
Rot. Bonds8

About (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137651) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[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-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID178137651
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name(6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1cc2c(s1)CCNC2)[C@@H]1CCc2ncc(NCCCc3ccccc3)c(=O)n21
InChIInChI=1S/C25H29N5O2S/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/h1-3,5-6,13,16,21,26-27H,4,7-12,14-15H2,(H,29,31)/t21-/m0/s1
InChIKeyMUQVNVOTSXEZPI-NRFANRHFSA-N
XLogP2.80
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-3-[1-(3-methylphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171654946
benzene;3-(cyclopropylmethylamino)-4-oxo-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137749
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-8-methyl-4-oxo-3-(3-phenylpropylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138672
3-[[cyclopentyl(phenyl)methyl]amino]-N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 176974031
(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137725
N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 178139213
3-(benzylamino)-N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;ethane
CID 176974163
tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene
CID 176973940
(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[[(1R)-1-(5-phenyl-1,3-thiazol-2-yl)ethyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137966

Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[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-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137651) is (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[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-(4,5,6,7-tetrahydrothieno[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-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1cc2c(s1)CCNC2)[C@@H]1CCc2ncc(NCCCc3ccccc3)c(=O)n21.
What is the InChIKey of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is MUQVNVOTSXEZPI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O2S/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/h1-3,5-6,13,16,21,26-27H,4,7-12,14-15H2,(H,29,31)/t21-/m0/s1.
What are the key properties of (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxo-3-(3-phenylpropylamino)-N-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).