4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C20H25ClN8O — CID 155438994

IUPAC4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-19-10-28(9-15-4-5-24-30-15)11-20(19,2)13-29(12-19)17-16(21)7-22-18(26-17)25-14-6-23-27(3)8-14/h4-8H,9-13H2,1-3H3,(H,22,25,26)/t19-,20+
InChIKeyVFFPYCRWIYYLPJ-BGYRXZFFSA-N
MW428.93 g/mol
LogP2.94
Rot. Bonds5

About 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155438994) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155438994
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H25ClN8O/c1-19-10-28(9-15-4-5-24-30-15)11-20(19,2)13-29(12-19)17-16(21)7-22-18(26-17)25-14-6-23-27(3)8-14/h4-8H,9-13H2,1-3H3,(H,22,25,26)/t19-,20+
InChIKeyVFFPYCRWIYYLPJ-BGYRXZFFSA-N
XLogP2.94
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155438994) is 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VFFPYCRWIYYLPJ-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H25ClN8O/c1-19-10-28(9-15-4-5-24-30-15)11-20(19,2)13-29(12-19)17-16(21)7-22-18(26-17)25-14-6-23-27(3)8-14/h4-8H,9-13H2,1-3H3,(H,22,25,26)/t19-,20+.
What are the key properties of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 428.93 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155438994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).