N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C27H24FN7O3S — CID 178137737

IUPACN-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C27H24FN7O3S/c1-14(22-9-19(34-38-22)17-4-2-3-5-18(17)28)33-20-13-31-25-7-6-21(35(25)27(20)37)26(36)32-12-16-8-15-11-30-24(29)10-23(15)39-16/h2-5,8-11,13-14,21,33H,6-7,12H2,1H3,(H2,29,30)(H,32,36)
InChIKeyBTRPEDPUTYWFIN-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.21
Rot. Bonds7

About N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137737) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID178137737
Molecular FormulaC27H24FN7O3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC NameN-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C27H24FN7O3S/c1-14(22-9-19(34-38-22)17-4-2-3-5-18(17)28)33-20-13-31-25-7-6-21(35(25)27(20)37)26(36)32-12-16-8-15-11-30-24(29)10-23(15)39-16/h2-5,8-11,13-14,21,33H,6-7,12H2,1H3,(H2,29,30)(H,32,36)
InChIKeyBTRPEDPUTYWFIN-UHFFFAOYSA-N
XLogP4.21
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137737) is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC(Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2)c1cc(-c2ccccc2F)no1.
What is the InChIKey of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is BTRPEDPUTYWFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-14(22-9-19(34-38-22)17-4-2-3-5-18(17)28)33-20-13-31-25-7-6-21(35(25)27(20)37)26(36)32-12-16-8-15-11-30-24(29)10-23(15)39-16/h2-5,8-11,13-14,21,33H,6-7,12H2,1H3,(H2,29,30)(H,32,36).
What are the key properties of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).