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

C19H23ClN8O — CID 155439055

IUPAC4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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(c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-18-9-27(15-4-5-23-29-15)10-19(18,2)12-28(11-18)16-14(20)7-21-17(25-16)24-13-6-22-26(3)8-13/h4-8H,9-12H2,1-3H3,(H,21,24,25)/t18-,19+
InChIKeyCMXFMVMLPUXRRT-KDURUIRLSA-N
MW414.90 g/mol
LogP2.95
Rot. Bonds4

About 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155439055) has the molecular formula C19H23ClN8O and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155439055
Molecular FormulaC19H23ClN8O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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(c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-18-9-27(15-4-5-23-29-15)10-19(18,2)12-28(11-18)16-14(20)7-21-17(25-16)24-13-6-22-26(3)8-13/h4-8H,9-12H2,1-3H3,(H,21,24,25)/t18-,19+
InChIKeyCMXFMVMLPUXRRT-KDURUIRLSA-N
XLogP2.95
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-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,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155439055) is 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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-yl)-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-yl)-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(c5ccno5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is CMXFMVMLPUXRRT-KDURUIRLSA-N. The full InChI is InChI=1S/C19H23ClN8O/c1-18-9-27(15-4-5-23-29-15)10-19(18,2)12-28(11-18)16-14(20)7-21-17(25-16)24-13-6-22-26(3)8-13/h4-8H,9-12H2,1-3H3,(H,21,24,25)/t18-,19+.
What are the key properties of 4-[(3aS,6aR)-3a,6a-dimethyl-2-(1,2-oxazol-5-yl)-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-yl)-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 414.90 g/mol, XLogP of 2.95, 4 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-yl)-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 155439055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).