4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine

C16H21N5S — CID 69273251

IUPAC4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cc(N3CC4CCCNC4C3)cs2)n1
InChIInChI=1S/C16H21N5S/c1-17-16-19-6-4-13(20-16)15-7-12(10-22-15)21-8-11-3-2-5-18-14(11)9-21/h4,6-7,10-11,14,18H,2-3,5,8-9H2,1H3,(H,17,19,20)
InChIKeyYRYUSJKZCHLPHX-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.43
Rot. Bonds3

About 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine

4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine (PubChem CID 69273251) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine
PubChem CID69273251
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cc(N3CC4CCCNC4C3)cs2)n1
InChIInChI=1S/C16H21N5S/c1-17-16-19-6-4-13(20-16)15-7-12(10-22-15)21-8-11-3-2-5-18-14(11)9-21/h4,6-7,10-11,14,18H,2-3,5,8-9H2,1H3,(H,17,19,20)
InChIKeyYRYUSJKZCHLPHX-UHFFFAOYSA-N
XLogP2.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine (CID 69273251) is 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2cc(N3CC4CCCNC4C3)cs2)n1.
What is the InChIKey of 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine?
The InChIKey is YRYUSJKZCHLPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-17-16-19-6-4-13(20-16)15-7-12(10-22-15)21-8-11-3-2-5-18-14(11)9-21/h4,6-7,10-11,14,18H,2-3,5,8-9H2,1H3,(H,17,19,20).
What are the key properties of 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine?
4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine has a molecular weight of 315.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiophen-2-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 69273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).