1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C14H17N5OS — CID 103330918

IUPAC1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNc1nc(N2CCCC3C(=O)NCC32)c2ccsc2n1
InChIInChI=1S/C14H17N5OS/c1-15-14-17-11(9-4-6-21-13(9)18-14)19-5-2-3-8-10(19)7-16-12(8)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,20)(H,15,17,18)
InChIKeyKSRTVQYKVUWFLU-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.45
Rot. Bonds2

About 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103330918) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103330918
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNc1nc(N2CCCC3C(=O)NCC32)c2ccsc2n1
InChIInChI=1S/C14H17N5OS/c1-15-14-17-11(9-4-6-21-13(9)18-14)19-5-2-3-8-10(19)7-16-12(8)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,20)(H,15,17,18)
InChIKeyKSRTVQYKVUWFLU-UHFFFAOYSA-N
XLogP1.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103330918) is 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CNc1nc(N2CCCC3C(=O)NCC32)c2ccsc2n1.
What is the InChIKey of 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KSRTVQYKVUWFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-15-14-17-11(9-4-6-21-13(9)18-14)19-5-2-3-8-10(19)7-16-12(8)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,20)(H,15,17,18).
What are the key properties of 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 303.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103330918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).