N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide

C23H32IN5O3 — CID 25002303

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCC(C)CC3)nc2N)cc1I
InChIInChI=1S/C23H32IN5O3/c1-13(2)16-9-19(31-4)17(24)10-18(16)32-20-11-27-23(29-22(20)25)28-21(30)12-26-15-7-5-14(3)6-8-15/h9-11,13-15,26H,5-8,12H2,1-4H3,(H3,25,27,28,29,30)
InChIKeySQITVDMALFMDQL-UHFFFAOYSA-N
MW553.45 g/mol
LogP4.69
Rot. Bonds8

About N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide (PubChem CID 25002303) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide
PubChem CID25002303
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCC(C)CC3)nc2N)cc1I
InChIInChI=1S/C23H32IN5O3/c1-13(2)16-9-19(31-4)17(24)10-18(16)32-20-11-27-23(29-22(20)25)28-21(30)12-26-15-7-5-14(3)6-8-15/h9-11,13-15,26H,5-8,12H2,1-4H3,(H3,25,27,28,29,30)
InChIKeySQITVDMALFMDQL-UHFFFAOYSA-N
XLogP4.69
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 54.69
H-Bond Donors ≤ 53
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 N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide (CID 25002303) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide is COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCC(C)CC3)nc2N)cc1I.
What is the InChIKey of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide?
The InChIKey is SQITVDMALFMDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IN5O3/c1-13(2)16-9-19(31-4)17(24)10-18(16)32-20-11-27-23(29-22(20)25)28-21(30)12-26-15-7-5-14(3)6-8-15/h9-11,13-15,26H,5-8,12H2,1-4H3,(H3,25,27,28,29,30).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide has a molecular weight of 553.45 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-[(4-methylcyclohexyl)amino]acetamide is sourced from PubChem (CID 25002303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).