1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one

C18H22N8O — CID 150528640

IUPAC1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1
InChIInChI=1S/C18H22N8O/c1-3-17(27)25-7-5-15(12-25)26-10-13(8-21-26)16-4-6-19-18(23-16)22-14-9-20-24(2)11-14/h4,6,8-11,15H,3,5,7,12H2,1-2H3,(H,19,22,23)
InChIKeyIDJFXHBKOLIGSO-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.00
Rot. Bonds5

About 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one

1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 150528640) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID150528640
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1
InChIInChI=1S/C18H22N8O/c1-3-17(27)25-7-5-15(12-25)26-10-13(8-21-26)16-4-6-19-18(23-16)22-14-9-20-24(2)11-14/h4,6,8-11,15H,3,5,7,12H2,1-2H3,(H,19,22,23)
InChIKeyIDJFXHBKOLIGSO-UHFFFAOYSA-N
XLogP2.00
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one (CID 150528640) is 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1.
What is the InChIKey of 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IDJFXHBKOLIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-3-17(27)25-7-5-15(12-25)26-10-13(8-21-26)16-4-6-19-18(23-16)22-14-9-20-24(2)11-14/h4,6,8-11,15H,3,5,7,12H2,1-2H3,(H,19,22,23).
What are the key properties of 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one?
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 150528640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).