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

C20H27N7O — CID 155455285

IUPAC[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(C(=O)C3CC3)C[C@]2(C)C1
InChIInChI=1S/C20H27N7O/c1-13-6-21-19(23-16-7-22-25(3)10-16)24-17(13)26-8-15-9-27(12-20(15,2)11-26)18(28)14-4-5-14/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,21,23,24)/t15-,20+/m1/s1
InChIKeyDJZUUJVLAKOYII-QRWLVFNGSA-N
MW381.48 g/mol
LogP1.96
Rot. Bonds4

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

[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (PubChem CID 155455285) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
PubChem CID155455285
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(C(=O)C3CC3)C[C@]2(C)C1
InChIInChI=1S/C20H27N7O/c1-13-6-21-19(23-16-7-22-25(3)10-16)24-17(13)26-8-15-9-27(12-20(15,2)11-26)18(28)14-4-5-14/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,21,23,24)/t15-,20+/m1/s1
InChIKeyDJZUUJVLAKOYII-QRWLVFNGSA-N
XLogP1.96
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The IUPAC name of [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (CID 155455285) is [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is Cc1cnc(Nc2cnn(C)c2)nc1N1C[C@@H]2CN(C(=O)C3CC3)C[C@]2(C)C1.
What is the InChIKey of [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The InChIKey is DJZUUJVLAKOYII-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H27N7O/c1-13-6-21-19(23-16-7-22-25(3)10-16)24-17(13)26-8-15-9-27(12-20(15,2)11-26)18(28)14-4-5-14/h6-7,10,14-15H,4-5,8-9,11-12H2,1-3H3,(H,21,23,24)/t15-,20+/m1/s1.
What are the key properties of [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone has a molecular weight of 381.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is sourced from PubChem (CID 155455285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).