4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C20H26N8O — CID 155455319

IUPAC4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(Cc3ccno3)C[C@]2(C)C1
InChIInChI=1S/C20H26N8O/c1-14-6-21-19(24-16-7-22-26(3)10-16)25-18(14)28-9-15-8-27(12-20(15,2)13-28)11-17-4-5-23-29-17/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,21,24,25)/t15-,20+/m0/s1
InChIKeyBARKSWXJIJGPKN-MGPUTAFESA-N
MW394.48 g/mol
LogP2.21
Rot. Bonds5

About 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155455319) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155455319
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(Cc3ccno3)C[C@]2(C)C1
InChIInChI=1S/C20H26N8O/c1-14-6-21-19(24-16-7-22-26(3)10-16)25-18(14)28-9-15-8-27(12-20(15,2)13-28)11-17-4-5-23-29-17/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,21,24,25)/t15-,20+/m0/s1
InChIKeyBARKSWXJIJGPKN-MGPUTAFESA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155455319) is 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(Cc3ccno3)C[C@]2(C)C1.
What is the InChIKey of 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is BARKSWXJIJGPKN-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N8O/c1-14-6-21-19(24-16-7-22-26(3)10-16)25-18(14)28-9-15-8-27(12-20(15,2)13-28)11-17-4-5-23-29-17/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,21,24,25)/t15-,20+/m0/s1.
What are the key properties of 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-3a-methyl-2-(1,2-oxazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).