5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one

C23H28FN5OS — CID 134364878

IUPAC5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one
SMILESCC(C)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(=O)[nH]c5)C[C@H]4C3)ncnc2s1
InChIInChI=1S/C23H28FN5OS/c1-23(2,24)8-18-7-19-21(26-14-27-22(19)31-18)29-12-16-5-6-28(11-17(16)13-29)10-15-3-4-20(30)25-9-15/h3-4,7,9,14,16-17H,5-6,8,10-13H2,1-2H3,(H,25,30)/t16-,17+/m1/s1
InChIKeyQWWQDUZLLCOIKQ-SJORKVTESA-N
MW441.58 g/mol
LogP3.63
Rot. Bonds5

About 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one

5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one (PubChem CID 134364878) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one
PubChem CID134364878
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one
SMILESCC(C)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(=O)[nH]c5)C[C@H]4C3)ncnc2s1
InChIInChI=1S/C23H28FN5OS/c1-23(2,24)8-18-7-19-21(26-14-27-22(19)31-18)29-12-16-5-6-28(11-17(16)13-29)10-15-3-4-20(30)25-9-15/h3-4,7,9,14,16-17H,5-6,8,10-13H2,1-2H3,(H,25,30)/t16-,17+/m1/s1
InChIKeyQWWQDUZLLCOIKQ-SJORKVTESA-N
XLogP3.63
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one (CID 134364878) is 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one is CC(C)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(=O)[nH]c5)C[C@H]4C3)ncnc2s1.
What is the InChIKey of 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one?
The InChIKey is QWWQDUZLLCOIKQ-SJORKVTESA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-23(2,24)8-18-7-19-21(26-14-27-22(19)31-18)29-12-16-5-6-28(11-17(16)13-29)10-15-3-4-20(30)25-9-15/h3-4,7,9,14,16-17H,5-6,8,10-13H2,1-2H3,(H,25,30)/t16-,17+/m1/s1.
What are the key properties of 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one?
5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one has a molecular weight of 441.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,7aS)-2-[6-(2-fluoro-2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 134364878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).