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

C20H24ClN9 — CID 155439064

IUPAC4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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(c5ccncn5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H24ClN9/c1-19-9-29(16-4-5-22-13-24-16)10-20(19,2)12-30(11-19)17-15(21)7-23-18(27-17)26-14-6-25-28(3)8-14/h4-8,13H,9-12H2,1-3H3,(H,23,26,27)/t19-,20+
InChIKeyKJSNWXIVOXLRJO-BGYRXZFFSA-N
MW425.93 g/mol
LogP2.75
Rot. Bonds4

About 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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-pyrimidin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155439064) has the molecular formula C20H24ClN9 and a molecular weight of 425.93 g/mol. Its IUPAC name is 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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-pyrimidin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155439064
Molecular FormulaC20H24ClN9
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC Name4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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(c5ccncn5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H24ClN9/c1-19-9-29(16-4-5-22-13-24-16)10-20(19,2)12-30(11-19)17-15(21)7-23-18(27-17)26-14-6-25-28(3)8-14/h4-8,13H,9-12H2,1-3H3,(H,23,26,27)/t19-,20+
InChIKeyKJSNWXIVOXLRJO-BGYRXZFFSA-N
XLogP2.75
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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-pyrimidin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155439064) is 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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-pyrimidin-4-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-pyrimidin-4-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(c5ccncn5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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 KJSNWXIVOXLRJO-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H24ClN9/c1-19-9-29(16-4-5-22-13-24-16)10-20(19,2)12-30(11-19)17-15(21)7-23-18(27-17)26-14-6-25-28(3)8-14/h4-8,13H,9-12H2,1-3H3,(H,23,26,27)/t19-,20+.
What are the key properties of 4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-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-pyrimidin-4-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 425.93 g/mol, XLogP of 2.75, 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-pyrimidin-4-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 155439064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).