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

C19H21ClN8O2 — CID 155455317

IUPAC[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H21ClN8O2/c1-19-10-27(7-12(19)8-28(11-19)17(29)15-3-4-23-30-15)16-14(20)6-21-18(25-16)24-13-5-22-26(2)9-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24,25)/t12-,19+/m1/s1
InChIKeyNHLFMMZVZQRXND-BLVKFPJESA-N
MW428.88 g/mol
LogP2.19
Rot. Bonds4

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

[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 155455317) has the molecular formula C19H21ClN8O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID155455317
Molecular FormulaC19H21ClN8O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H21ClN8O2/c1-19-10-27(7-12(19)8-28(11-19)17(29)15-3-4-23-30-15)16-14(20)6-21-18(25-16)24-13-5-22-26(2)9-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24,25)/t12-,19+/m1/s1
InChIKeyNHLFMMZVZQRXND-BLVKFPJESA-N
XLogP2.19
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (CID 155455317) is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is Cn1cc(Nc2ncc(Cl)c(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is NHLFMMZVZQRXND-BLVKFPJESA-N. The full InChI is InChI=1S/C19H21ClN8O2/c1-19-10-27(7-12(19)8-28(11-19)17(29)15-3-4-23-30-15)16-14(20)6-21-18(25-16)24-13-5-22-26(2)9-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24,25)/t12-,19+/m1/s1.
What are the key properties of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 428.88 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 155455317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).