5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine

C17H21N7S — CID 91424311

IUPAC5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine
SMILESCSN1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C17H21N7S/c1-12-14(5-3-13-4-6-15(18)20-11-13)16(22-17(19)21-12)23-7-9-24(25-2)10-8-23/h4,6,11H,7-10H2,1-2H3,(H2,18,20)(H2,19,21,22)
InChIKeyDITUBLUMOKHMHD-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.14
Rot. Bonds2

About 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine

5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 91424311) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID91424311
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine
SMILESCSN1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C17H21N7S/c1-12-14(5-3-13-4-6-15(18)20-11-13)16(22-17(19)21-12)23-7-9-24(25-2)10-8-23/h4,6,11H,7-10H2,1-2H3,(H2,18,20)(H2,19,21,22)
InChIKeyDITUBLUMOKHMHD-UHFFFAOYSA-N
XLogP1.14
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine (CID 91424311) is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine is CSN1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is DITUBLUMOKHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/c1-12-14(5-3-13-4-6-15(18)20-11-13)16(22-17(19)21-12)23-7-9-24(25-2)10-8-23/h4,6,11H,7-10H2,1-2H3,(H2,18,20)(H2,19,21,22).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine?
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 355.47 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 91424311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).