4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

C22H32N6OS — CID 142745743

IUPAC4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(OCCCN4CCSCC4)cc3)n2)CC1
InChIInChI=1S/C22H32N6OS/c1-26-10-12-28(13-11-26)21-7-8-23-22(25-21)24-19-3-5-20(6-4-19)29-16-2-9-27-14-17-30-18-15-27/h3-8H,2,9-18H2,1H3,(H,23,24,25)
InChIKeyJOUWXKYZJNHREU-UHFFFAOYSA-N
MW428.61 g/mol
LogP2.79
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 142745743) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID142745743
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(OCCCN4CCSCC4)cc3)n2)CC1
InChIInChI=1S/C22H32N6OS/c1-26-10-12-28(13-11-26)21-7-8-23-22(25-21)24-19-3-5-20(6-4-19)29-16-2-9-27-14-17-30-18-15-27/h3-8H,2,9-18H2,1H3,(H,23,24,25)
InChIKeyJOUWXKYZJNHREU-UHFFFAOYSA-N
XLogP2.79
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 142745743) is 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is CN1CCN(c2ccnc(Nc3ccc(OCCCN4CCSCC4)cc3)n2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is JOUWXKYZJNHREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-26-10-12-28(13-11-26)21-7-8-23-22(25-21)24-19-3-5-20(6-4-19)29-16-2-9-27-14-17-30-18-15-27/h3-8H,2,9-18H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 428.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142745743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).