1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

C18H26N6O — CID 123763859

IUPAC1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCCCC(NCC)c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1
InChIInChI=1S/C18H26N6O/c1-4-6-14(20-5-2)15-7-17-21-18(12(3)9-24(17)22-15)23-10-13(8-19)16(25)11-23/h7,9,13-14,16,20,25H,4-6,10-11H2,1-3H3
InChIKeyIPOPTJMSMMKLTJ-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.81
Rot. Bonds6

About 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 123763859) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID123763859
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCCCC(NCC)c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1
InChIInChI=1S/C18H26N6O/c1-4-6-14(20-5-2)15-7-17-21-18(12(3)9-24(17)22-15)23-10-13(8-19)16(25)11-23/h7,9,13-14,16,20,25H,4-6,10-11H2,1-3H3
InChIKeyIPOPTJMSMMKLTJ-UHFFFAOYSA-N
XLogP1.81
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 123763859) is 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is CCCC(NCC)c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1.
What is the InChIKey of 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is IPOPTJMSMMKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-4-6-14(20-5-2)15-7-17-21-18(12(3)9-24(17)22-15)23-10-13(8-19)16(25)11-23/h7,9,13-14,16,20,25H,4-6,10-11H2,1-3H3.
What are the key properties of 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(ethylamino)butyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 123763859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).