5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

C24H27N7S — CID 46559664

IUPAC5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(NCCCN4CCN(c5ncccn5)CC4)c23)cc1
InChIInChI=1S/C24H27N7S/c1-18-4-6-19(7-5-18)20-16-32-23-21(20)22(28-17-29-23)25-10-3-11-30-12-14-31(15-13-30)24-26-8-2-9-27-24/h2,4-9,16-17H,3,10-15H2,1H3,(H,25,28,29)
InChIKeyOVLRFKUVLDMRCO-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.08
Rot. Bonds7

About 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 46559664) has the molecular formula C24H27N7S and a molecular weight of 445.60 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID46559664
Molecular FormulaC24H27N7S
Molecular Weight445.60 g/mol
Exact Mass445.20
IUPAC Name5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(NCCCN4CCN(c5ncccn5)CC4)c23)cc1
InChIInChI=1S/C24H27N7S/c1-18-4-6-19(7-5-18)20-16-32-23-21(20)22(28-17-29-23)25-10-3-11-30-12-14-31(15-13-30)24-26-8-2-9-27-24/h2,4-9,16-17H,3,10-15H2,1H3,(H,25,28,29)
InChIKeyOVLRFKUVLDMRCO-UHFFFAOYSA-N
XLogP4.08
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.08
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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Related Compounds

5,6-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 55830573
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
1-[4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503068
5-(4-methylphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 55570703
2-methyl-N-(3-morpholin-4-ylpropyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 9280306
N-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110496280
N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 166194522
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 28849745
N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 28850288
5-(4-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 75419576
5-(4-methoxyphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347943
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133433969

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine (CID 46559664) is 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(NCCCN4CCN(c5ncccn5)CC4)c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OVLRFKUVLDMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7S/c1-18-4-6-19(7-5-18)20-16-32-23-21(20)22(28-17-29-23)25-10-3-11-30-12-14-31(15-13-30)24-26-8-2-9-27-24/h2,4-9,16-17H,3,10-15H2,1H3,(H,25,28,29).
What are the key properties of 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine?
5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 445.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).