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

C31H28FN7O3S — CID 178137579

IUPACN-[(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
SMILESCc1cccc(F)c1-c1cc(C(Nc2cnc3n(c2=O)C(C(=O)NCc2cc4cnc(N)cc4s2)CC3)=C2CCC2)on1
InChIInChI=1S/C31H28FN7O3S/c1-16-4-2-7-20(32)28(16)21-11-24(42-38-21)29(17-5-3-6-17)37-22-15-35-27-9-8-23(39(27)31(22)41)30(40)36-14-19-10-18-13-34-26(33)12-25(18)43-19/h2,4,7,10-13,15,23,37H,3,5-6,8-9,14H2,1H3,(H2,33,34)(H,36,40)
InChIKeyVWOVVTXHNIKJHO-UHFFFAOYSA-N
MW597.68 g/mol
LogP5.35
Rot. Bonds7

About 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

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 (PubChem CID 178137579) has the molecular formula C31H28FN7O3S and a molecular weight of 597.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID178137579
Molecular FormulaC31H28FN7O3S
Molecular Weight597.68 g/mol
Exact Mass597.20
IUPAC NameN-[(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
SMILESCc1cccc(F)c1-c1cc(C(Nc2cnc3n(c2=O)C(C(=O)NCc2cc4cnc(N)cc4s2)CC3)=C2CCC2)on1
InChIInChI=1S/C31H28FN7O3S/c1-16-4-2-7-20(32)28(16)21-11-24(42-38-21)29(17-5-3-6-17)37-22-15-35-27-9-8-23(39(27)31(22)41)30(40)36-14-19-10-18-13-34-26(33)12-25(18)43-19/h2,4,7,10-13,15,23,37H,3,5-6,8-9,14H2,1H3,(H2,33,34)(H,36,40)
InChIKeyVWOVVTXHNIKJHO-UHFFFAOYSA-N
XLogP5.35
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(F)c1-c1cc(C(Nc2cnc3n(c2=O)C(C(=O)NCc2cc4cnc(N)cc4s2)CC3)=C2CCC2)on1.
What is the InChIKey of 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?
The InChIKey is VWOVVTXHNIKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O3S/c1-16-4-2-7-20(32)28(16)21-11-24(42-38-21)29(17-5-3-6-17)37-22-15-35-27-9-8-23(39(27)31(22)41)30(40)36-14-19-10-18-13-34-26(33)12-25(18)43-19/h2,4,7,10-13,15,23,37H,3,5-6,8-9,14H2,1H3,(H2,33,34)(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 597.68 g/mol, XLogP of 5.35, 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-[[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 is sourced from PubChem (CID 178137579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).