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

C19H26N6O2 — CID 155047627

IUPAC3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESCOC(Cc1c(N)ncnc1-c1cnn(C(CC#N)C2CCCC2)c1)OC
InChIInChI=1S/C19H26N6O2/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/h10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)
InChIKeyUKLTVBBAUYVRLW-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.73
Rot. Bonds8

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

3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile (PubChem CID 155047627) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile.

Molecular Properties

Compound Name3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
PubChem CID155047627
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESCOC(Cc1c(N)ncnc1-c1cnn(C(CC#N)C2CCCC2)c1)OC
InChIInChI=1S/C19H26N6O2/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/h10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)
InChIKeyUKLTVBBAUYVRLW-UHFFFAOYSA-N
XLogP2.73
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.73
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-cyclopentylpropanenitrile?
The IUPAC name of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile (CID 155047627) is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile.
What is the SMILES notation for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The canonical SMILES for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile 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-cyclopentylpropanenitrile?
The InChIKey is UKLTVBBAUYVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/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/h10-13,16-17H,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-cyclopentylpropanenitrile?
3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile has a molecular weight of 370.46 g/mol, XLogP of 2.73, 8 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-cyclopentylpropanenitrile is sourced from PubChem (CID 155047627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).