7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C26H33N7O2S — CID 126495631

IUPAC7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCN(C)CC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C26H33N7O2S/c1-18-24(25-23(36-18)16-27-26(30-25)29-19-15-28-32(3)17-19)21-7-6-20(14-22(21)34-4)35-13-5-8-33-11-9-31(2)10-12-33/h6-7,14-17H,5,8-13H2,1-4H3,(H,27,29,30)
InChIKeyOIDKAMRJHLUJBC-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.17
Rot. Bonds9

About 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495631) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495631
Molecular FormulaC26H33N7O2S
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC Name7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCN(C)CC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C26H33N7O2S/c1-18-24(25-23(36-18)16-27-26(30-25)29-19-15-28-32(3)17-19)21-7-6-20(14-22(21)34-4)35-13-5-8-33-11-9-31(2)10-12-33/h6-7,14-17H,5,8-13H2,1-4H3,(H,27,29,30)
InChIKeyOIDKAMRJHLUJBC-UHFFFAOYSA-N
XLogP4.17
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495631) is 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(OCCCN2CCN(C)CC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is OIDKAMRJHLUJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-18-24(25-23(36-18)16-27-26(30-25)29-19-15-28-32(3)17-19)21-7-6-20(14-22(21)34-4)35-13-5-8-33-11-9-31(2)10-12-33/h6-7,14-17H,5,8-13H2,1-4H3,(H,27,29,30).
What are the key properties of 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 507.66 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).