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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C19H23ClN8O — CID 155455320

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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-19-11-27(10-15-3-4-23-29-15)7-13(19)8-28(12-19)17-16(20)6-21-18(25-17)24-14-5-22-26(2)9-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,21,24,25)/t13-,19+/m0/s1
InChIKeyWDYNJWXGHOMZFD-ORAYPTAESA-N
MW414.90 g/mol
LogP2.55
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-chloro-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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155455320) has the molecular formula C19H23ClN8O and a molecular weight of 414.90 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-chloro-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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155455320
Molecular FormulaC19H23ClN8O
Molecular Weight414.90 g/mol
Exact Mass414.17
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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H23ClN8O/c1-19-11-27(10-15-3-4-23-29-15)7-13(19)8-28(12-19)17-16(20)6-21-18(25-17)24-14-5-22-26(2)9-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,21,24,25)/t13-,19+/m0/s1
InChIKeyWDYNJWXGHOMZFD-ORAYPTAESA-N
XLogP2.55
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-chloro-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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155455320) 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-chloro-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-chloro-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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(Cc5ccno5)C[C@]4(C)C3)n2)cn1.
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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is WDYNJWXGHOMZFD-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23ClN8O/c1-19-11-27(10-15-3-4-23-29-15)7-13(19)8-28(12-19)17-16(20)6-21-18(25-17)24-14-5-22-26(2)9-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,21,24,25)/t13-,19+/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-chloro-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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 414.90 g/mol, XLogP of 2.55, 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-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155455320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).