4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C20H26N8O — CID 155454971

IUPAC4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@@H]4CN(Cc5ccno5)CC[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H26N8O/c1-20-5-8-27(13-17-3-7-23-29-17)10-15(20)11-28(14-20)18-4-6-21-19(25-18)24-16-9-22-26(2)12-16/h3-4,6-7,9,12,15H,5,8,10-11,13-14H2,1-2H3,(H,21,24,25)/t15-,20+/m0/s1
InChIKeyHUHYZJFEAPOEJZ-MGPUTAFESA-N
MW394.48 g/mol
LogP2.29
Rot. Bonds5

About 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155454971) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155454971
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@@H]4CN(Cc5ccno5)CC[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H26N8O/c1-20-5-8-27(13-17-3-7-23-29-17)10-15(20)11-28(14-20)18-4-6-21-19(25-18)24-16-9-22-26(2)12-16/h3-4,6-7,9,12,15H,5,8,10-11,13-14H2,1-2H3,(H,21,24,25)/t15-,20+/m0/s1
InChIKeyHUHYZJFEAPOEJZ-MGPUTAFESA-N
XLogP2.29
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155454971) is 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(N3C[C@@H]4CN(Cc5ccno5)CC[C@]4(C)C3)n2)cn1.
What is the InChIKey of 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is HUHYZJFEAPOEJZ-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N8O/c1-20-5-8-27(13-17-3-7-23-29-17)10-15(20)11-28(14-20)18-4-6-21-19(25-18)24-16-9-22-26(2)12-16/h3-4,6-7,9,12,15H,5,8,10-11,13-14H2,1-2H3,(H,21,24,25)/t15-,20+/m0/s1.
What are the key properties of 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-7a-methyl-5-(1,2-oxazol-5-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155454971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).