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

C29H26FN7O4S — CID 178138699

IUPAC(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)CCc1cc(-c3ccccc3F)on1)c2=O
InChIInChI=1S/C29H26FN7O4S/c1-15-8-22(28(39)34-13-18-9-16-12-32-25(31)11-24(16)42-18)37-27(15)33-14-21(29(37)40)35-26(38)7-6-17-10-23(41-36-17)19-4-2-3-5-20(19)30/h2-5,9-12,14-15,22H,6-8,13H2,1H3,(H2,31,32)(H,34,39)(H,35,38)/t15-,22+/m1/s1
InChIKeyRBLILAQUZHNUTH-QRQCRPRQSA-N
MW587.64 g/mol
LogP4.17
Rot. Bonds8

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

(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178138699) has the molecular formula C29H26FN7O4S and a molecular weight of 587.64 g/mol. Its IUPAC name is (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID178138699
Molecular FormulaC29H26FN7O4S
Molecular Weight587.64 g/mol
Exact Mass587.18
IUPAC Name(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)CCc1cc(-c3ccccc3F)on1)c2=O
InChIInChI=1S/C29H26FN7O4S/c1-15-8-22(28(39)34-13-18-9-16-12-32-25(31)11-24(16)42-18)37-27(15)33-14-21(29(37)40)35-26(38)7-6-17-10-23(41-36-17)19-4-2-3-5-20(19)30/h2-5,9-12,14-15,22H,6-8,13H2,1H3,(H2,31,32)(H,34,39)(H,35,38)/t15-,22+/m1/s1
InChIKeyRBLILAQUZHNUTH-QRQCRPRQSA-N
XLogP4.17
TPSA158.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-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
N-[(1S)-1-phenylethyl]-3-(thiophen-2-yl)pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971425
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
1-[[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 168281773
1-[[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 168281935
US20240216357, Example 204
CID 171743716
US20240216357, Example 206
CID 171743838
US20240216357, Example 211
CID 171743907
US20240216357, Example 210
CID 171743937
US20240216357, Example 208
CID 171744053
N-cyclopentyl-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 20873434

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178138699) is (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)CCc1cc(-c3ccccc3F)on1)c2=O.
What is the InChIKey of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RBLILAQUZHNUTH-QRQCRPRQSA-N. The full InChI is InChI=1S/C29H26FN7O4S/c1-15-8-22(28(39)34-13-18-9-16-12-32-25(31)11-24(16)42-18)37-27(15)33-14-21(29(37)40)35-26(38)7-6-17-10-23(41-36-17)19-4-2-3-5-20(19)30/h2-5,9-12,14-15,22H,6-8,13H2,1H3,(H2,31,32)(H,34,39)(H,35,38)/t15-,22+/m1/s1.
What are the key properties of (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178138699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).