5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine

C17H25IN6O — CID 154872647

IUPAC5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine
SMILESCC(C)Cc1ncnc(Nc2cnn(CCN3CCOCC3)c2)c1I
InChIInChI=1S/C17H25IN6O/c1-13(2)9-15-16(18)17(20-12-19-15)22-14-10-21-24(11-14)4-3-23-5-7-25-8-6-23/h10-13H,3-9H2,1-2H3,(H,19,20,22)
InChIKeyXUFHCMDUTYPCKY-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.55
Rot. Bonds7

About 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine

5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 154872647) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine
PubChem CID154872647
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC Name5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine
SMILESCC(C)Cc1ncnc(Nc2cnn(CCN3CCOCC3)c2)c1I
InChIInChI=1S/C17H25IN6O/c1-13(2)9-15-16(18)17(20-12-19-15)22-14-10-21-24(11-14)4-3-23-5-7-25-8-6-23/h10-13H,3-9H2,1-2H3,(H,19,20,22)
InChIKeyXUFHCMDUTYPCKY-UHFFFAOYSA-N
XLogP2.55
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine (CID 154872647) is 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine is CC(C)Cc1ncnc(Nc2cnn(CCN3CCOCC3)c2)c1I.
What is the InChIKey of 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is XUFHCMDUTYPCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN6O/c1-13(2)9-15-16(18)17(20-12-19-15)22-14-10-21-24(11-14)4-3-23-5-7-25-8-6-23/h10-13H,3-9H2,1-2H3,(H,19,20,22).
What are the key properties of 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine?
5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 456.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(2-methylpropyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 154872647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).