[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

C20H27N7O — CID 155455024

IUPAC[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESCn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H27N7O/c1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24)/t19-,20+
InChIKeyVMXHSJHIMIRVAN-BGYRXZFFSA-N
MW381.48 g/mol
LogP2.04
Rot. Bonds4

About [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (PubChem CID 155455024) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
PubChem CID155455024
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESCn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H27N7O/c1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24)/t19-,20+
InChIKeyVMXHSJHIMIRVAN-BGYRXZFFSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The IUPAC name of [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (CID 155455024) is [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The InChIKey is VMXHSJHIMIRVAN-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H27N7O/c1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24)/t19-,20+.
What are the key properties of [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone has a molecular weight of 381.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is sourced from PubChem (CID 155455024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).