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

C25H30N6O2S — CID 126495671

IUPAC7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C25H30N6O2S/c1-17-23(24-22(34-17)15-26-25(29-24)28-18-14-27-30(2)16-18)20-8-7-19(13-21(20)32-3)33-12-6-11-31-9-4-5-10-31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,26,28,29)
InChIKeyYAMGIKZYQDLMCX-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.02
Rot. Bonds9

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

7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495671) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495671
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C25H30N6O2S/c1-17-23(24-22(34-17)15-26-25(29-24)28-18-14-27-30(2)16-18)20-8-7-19(13-21(20)32-3)33-12-6-11-31-9-4-5-10-31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,26,28,29)
InChIKeyYAMGIKZYQDLMCX-UHFFFAOYSA-N
XLogP5.02
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495671) is 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(OCCCN2CCCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is YAMGIKZYQDLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17-23(24-22(34-17)15-26-25(29-24)28-18-14-27-30(2)16-18)20-8-7-19(13-21(20)32-3)33-12-6-11-31-9-4-5-10-31/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,26,28,29).
What are the key properties of 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 478.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).