3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile

C19H24N6O2 — CID 154678243

IUPAC3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile
SMILESCOC(Cc1c(N)ncnc1-c1cnn(C(CC#N)=C2CCCC2)c1)OC
InChIInChI=1S/C19H24N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23)
InChIKeyXJLJGZSSQAWQJL-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.78
Rot. Bonds7

About 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile

3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile (PubChem CID 154678243) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile.

Molecular Properties

Compound Name3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile
PubChem CID154678243
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile
SMILESCOC(Cc1c(N)ncnc1-c1cnn(C(CC#N)=C2CCCC2)c1)OC
InChIInChI=1S/C19H24N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23)
InChIKeyXJLJGZSSQAWQJL-UHFFFAOYSA-N
XLogP2.78
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile?
The IUPAC name of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile (CID 154678243) is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile.
What is the SMILES notation for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile?
The canonical SMILES for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile is COC(Cc1c(N)ncnc1-c1cnn(C(CC#N)=C2CCCC2)c1)OC.
What is the InChIKey of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile?
The InChIKey is XJLJGZSSQAWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile?
3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile has a molecular weight of 368.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylidenepropanenitrile is sourced from PubChem (CID 154678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).