N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide

C27H23FN8O4S — CID 178137598

IUPACN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCc1ncccc1-c1onc(C(=O)Nc2cnc3n(c2=O)[C@H](C(=O)NCc2cc4cnc(N)cc4s2)C[C@H]3C)c1F
InChIInChI=1S/C27H23FN8O4S/c1-12-6-18(25(37)33-10-15-7-14-9-31-20(29)8-19(14)41-15)36-24(12)32-11-17(27(36)39)34-26(38)22-21(28)23(40-35-22)16-4-3-5-30-13(16)2/h3-5,7-9,11-12,18H,6,10H2,1-2H3,(H2,29,31)(H,33,37)(H,34,38)/t12-,18+/m1/s1
InChIKeyMVSLWUOCMDRJDC-XIKOKIGWSA-N
MW574.60 g/mol
LogP3.55
Rot. Bonds6

About N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide (PubChem CID 178137598) has the molecular formula C27H23FN8O4S and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide
PubChem CID178137598
Molecular FormulaC27H23FN8O4S
Molecular Weight574.60 g/mol
Exact Mass574.15
IUPAC NameN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCc1ncccc1-c1onc(C(=O)Nc2cnc3n(c2=O)[C@H](C(=O)NCc2cc4cnc(N)cc4s2)C[C@H]3C)c1F
InChIInChI=1S/C27H23FN8O4S/c1-12-6-18(25(37)33-10-15-7-14-9-31-20(29)8-19(14)41-15)36-24(12)32-11-17(27(36)39)34-26(38)22-21(28)23(40-35-22)16-4-3-5-30-13(16)2/h3-5,7-9,11-12,18H,6,10H2,1-2H3,(H2,29,31)(H,33,37)(H,34,38)/t12-,18+/m1/s1
InChIKeyMVSLWUOCMDRJDC-XIKOKIGWSA-N
XLogP3.55
TPSA170.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

1-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl}-N-[1-(pyrimidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801143
1h-Pyrrolo[2,3-b]pyridine-2-carboxamide,1-[[5-(5-chloro-2-thienyl)-3-isoxazolyl]methyl]-n-[1-(1-methylethyl)-4-piperidinyl]-
CID 11465846
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 168276834
N-[[1-(aminomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 89069930
N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 131991859
5-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-1,2-thiazole-3-carboxamide
CID 167217861
5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-1,2-thiazole-3-carboxamide
CID 167217862
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[(6S)-6-[3-(2,6-difluorophenyl)-1,2-oxazol-5-yl]-6-methyl-4-oxo-5,7-dihydropyrimido[4,5-b][1,4]oxazin-3-yl]acetamide
CID 177905380
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[cyclobutylidene-[3-(2-fluoro-6-methylphenyl)-1,2-oxazol-5-yl]methyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137579
(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[(1R)-1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137621
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
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]acetyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137832

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide (CID 178137598) is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide is Cc1ncccc1-c1onc(C(=O)Nc2cnc3n(c2=O)[C@H](C(=O)NCc2cc4cnc(N)cc4s2)C[C@H]3C)c1F.
What is the InChIKey of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide?
The InChIKey is MVSLWUOCMDRJDC-XIKOKIGWSA-N. The full InChI is InChI=1S/C27H23FN8O4S/c1-12-6-18(25(37)33-10-15-7-14-9-31-20(29)8-19(14)41-15)36-24(12)32-11-17(27(36)39)34-26(38)22-21(28)23(40-35-22)16-4-3-5-30-13(16)2/h3-5,7-9,11-12,18H,6,10H2,1-2H3,(H2,29,31)(H,33,37)(H,34,38)/t12-,18+/m1/s1.
What are the key properties of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide?
N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 178137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).