2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol

C20H19ClN8O — CID 139308521

IUPAC2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol
SMILESCc1nn(CC(O)Nc2ccc(-c3cnccn3)cn2)c(C)c1-c1cc(Cl)ncn1
InChIInChI=1S/C20H19ClN8O/c1-12-20(15-7-17(21)26-11-25-15)13(2)29(28-12)10-19(30)27-18-4-3-14(8-24-18)16-9-22-5-6-23-16/h3-9,11,19,30H,10H2,1-2H3,(H,24,27)
InChIKeyAPLNXFCKYWNOPU-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.89
Rot. Bonds6

About 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol

2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol (PubChem CID 139308521) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol.

Molecular Properties

Compound Name2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol
PubChem CID139308521
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol
SMILESCc1nn(CC(O)Nc2ccc(-c3cnccn3)cn2)c(C)c1-c1cc(Cl)ncn1
InChIInChI=1S/C20H19ClN8O/c1-12-20(15-7-17(21)26-11-25-15)13(2)29(28-12)10-19(30)27-18-4-3-14(8-24-18)16-9-22-5-6-23-16/h3-9,11,19,30H,10H2,1-2H3,(H,24,27)
InChIKeyAPLNXFCKYWNOPU-UHFFFAOYSA-N
XLogP2.89
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol?
The IUPAC name of 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol (CID 139308521) is 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol.
What is the SMILES notation for 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol?
The canonical SMILES for 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol is Cc1nn(CC(O)Nc2ccc(-c3cnccn3)cn2)c(C)c1-c1cc(Cl)ncn1.
What is the InChIKey of 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol?
The InChIKey is APLNXFCKYWNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-12-20(15-7-17(21)26-11-25-15)13(2)29(28-12)10-19(30)27-18-4-3-14(8-24-18)16-9-22-5-6-23-16/h3-9,11,19,30H,10H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol?
2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol has a molecular weight of 422.88 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazol-1-yl]-1-[(5-pyrazin-2-yl-2-pyridinyl)amino]ethanol is sourced from PubChem (CID 139308521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).