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

C18H26Cl3N5O — CID 66741007

IUPAC4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
SMILESCOc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)nc(N)n2)c1.Cl.Cl.Cl
InChIInChI=1S/C18H23N5O.3ClH/c1-24-14-6-2-4-12(8-14)15-9-17(22-18(19)21-15)23-10-13-5-3-7-20-16(13)11-23;;;/h2,4,6,8-9,13,16,20H,3,5,7,10-11H2,1H3,(H2,19,21,22);3*1H/t13-,16+;;;/m1.../s1
InChIKeyHKZWNGOBDYCARH-AHSUPAPDSA-N
MW434.80 g/mol
LogP3.19
Rot. Bonds3

About 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

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 (PubChem CID 66741007) has the molecular formula C18H26Cl3N5O and a molecular weight of 434.80 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-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride.

Molecular Properties

Compound Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
PubChem CID66741007
Molecular FormulaC18H26Cl3N5O
Molecular Weight434.80 g/mol
Exact Mass433.12
IUPAC Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
SMILESCOc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)nc(N)n2)c1.Cl.Cl.Cl
InChIInChI=1S/C18H23N5O.3ClH/c1-24-14-6-2-4-12(8-14)15-9-17(22-18(19)21-15)23-10-13-5-3-7-20-16(13)11-23;;;/h2,4,6,8-9,13,16,20H,3,5,7,10-11H2,1H3,(H2,19,21,22);3*1H/t13-,16+;;;/m1.../s1
InChIKeyHKZWNGOBDYCARH-AHSUPAPDSA-N
XLogP3.19
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride?
The IUPAC name of 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) is 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.
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-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for 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 is COc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)nc(N)n2)c1.Cl.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is HKZWNGOBDYCARH-AHSUPAPDSA-N. The full InChI is InChI=1S/C18H23N5O.3ClH/c1-24-14-6-2-4-12(8-14)15-9-17(22-18(19)21-15)23-10-13-5-3-7-20-16(13)11-23;;;/h2,4,6,8-9,13,16,20H,3,5,7,10-11H2,1H3,(H2,19,21,22);3*1H/t13-,16+;;;/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-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride?
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 has a molecular weight of 434.80 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 66741007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).