4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine

C17H27N5 — CID 53257801

IUPAC4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIInChI=1S/C17H27N5/c18-17-20-14(12-5-2-1-3-6-12)9-16(21-17)22-10-13-7-4-8-19-15(13)11-22/h9,12-13,15,19H,1-8,10-11H2,(H2,18,20,21)/t13-,15+/m1/s1
InChIKeyOJIVZGHTWBFWGR-HIFRSBDPSA-N
MW301.44 g/mol
LogP2.29
Rot. Bonds2

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

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine (PubChem CID 53257801) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
PubChem CID53257801
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIInChI=1S/C17H27N5/c18-17-20-14(12-5-2-1-3-6-12)9-16(21-17)22-10-13-7-4-8-19-15(13)11-22/h9,12-13,15,19H,1-8,10-11H2,(H2,18,20,21)/t13-,15+/m1/s1
InChIKeyOJIVZGHTWBFWGR-HIFRSBDPSA-N
XLogP2.29
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine with MolForge

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Related Compounds

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-propan-2-ylpyrimidin-2-amine
CID 59777359
4-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-tert-butylpyrimidin-2-amine
CID 126619316
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 91210228
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 24746164
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine
CID 11347519
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
CID 11484581
4-cyclopentyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623888
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 66741007
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl)pyrimidin-2-amine
CID 175534983
6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793592
4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
CID 68543138
4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-6-pyrazol-1-ylpyrimidin-2-amine
CID 166266865

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine?
The IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine (CID 53257801) is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine?
The canonical SMILES for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine is Nc1nc(C2CCCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1.
What is the InChIKey of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine?
The InChIKey is OJIVZGHTWBFWGR-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H27N5/c18-17-20-14(12-5-2-1-3-6-12)9-16(21-17)22-10-13-7-4-8-19-15(13)11-22/h9,12-13,15,19H,1-8,10-11H2,(H2,18,20,21)/t13-,15+/m1/s1.
What are the key properties of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine?
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine has a molecular weight of 301.44 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine is sourced from PubChem (CID 53257801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).