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

C17H29N5 — CID 67156861

IUPAC6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine
SMILESCC(C)(C)CCNc1cc(N2C[C@H]3CCCN[C@H]3C2)ncn1
InChIInChI=1S/C17H29N5/c1-17(2,3)6-8-19-15-9-16(21-12-20-15)22-10-13-5-4-7-18-14(13)11-22/h9,12-14,18H,4-8,10-11H2,1-3H3,(H,19,20,21)/t13-,14+/m1/s1
InChIKeyKHSKTDIDUKUIGJ-KGLIPLIRSA-N
MW303.45 g/mol
LogP2.51
Rot. Bonds4

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

6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine (PubChem CID 67156861) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine
PubChem CID67156861
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine
SMILESCC(C)(C)CCNc1cc(N2C[C@H]3CCCN[C@H]3C2)ncn1
InChIInChI=1S/C17H29N5/c1-17(2,3)6-8-19-15-9-16(21-12-20-15)22-10-13-5-4-7-18-14(13)11-22/h9,12-14,18H,4-8,10-11H2,1-3H3,(H,19,20,21)/t13-,14+/m1/s1
InChIKeyKHSKTDIDUKUIGJ-KGLIPLIRSA-N
XLogP2.51
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-N-(3,3-dimethylbutyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 67157079
(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392145
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-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-tert-butylpyrimidin-2-amine
CID 126619316
1-[6-(ethylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674454
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
N-butyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112855144
N-(3-methylbutyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112863983
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
CID 102683740
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyrazine-2-carbonitrile
CID 102683355
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-N-butylpyridazin-3-amine
CID 76709105

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine?
The IUPAC name of 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine (CID 67156861) is 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine is CC(C)(C)CCNc1cc(N2C[C@H]3CCCN[C@H]3C2)ncn1.
What is the InChIKey of 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine?
The InChIKey is KHSKTDIDUKUIGJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29N5/c1-17(2,3)6-8-19-15-9-16(21-12-20-15)22-10-13-5-4-7-18-14(13)11-22/h9,12-14,18H,4-8,10-11H2,1-3H3,(H,19,20,21)/t13-,14+/m1/s1.
What are the key properties of 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine?
6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine has a molecular weight of 303.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 67156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).