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

C22H30IN5O3 — CID 25002302

IUPACN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCCCC3)nc2N)cc1I
InChIInChI=1S/C22H30IN5O3/c1-13(2)15-9-18(30-3)16(23)10-17(15)31-19-11-26-22(28-21(19)24)27-20(29)12-25-14-7-5-4-6-8-14/h9-11,13-14,25H,4-8,12H2,1-3H3,(H3,24,26,27,28,29)
InChIKeyROTZZYQXKQYKEN-UHFFFAOYSA-N
MW539.42 g/mol
LogP4.45
Rot. Bonds8

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

N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide (PubChem CID 25002302) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide
PubChem CID25002302
Molecular FormulaC22H30IN5O3
Molecular Weight539.42 g/mol
Exact Mass539.14
IUPAC NameN-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCCCC3)nc2N)cc1I
InChIInChI=1S/C22H30IN5O3/c1-13(2)15-9-18(30-3)16(23)10-17(15)31-19-11-26-22(28-21(19)24)27-20(29)12-25-14-7-5-4-6-8-14/h9-11,13-14,25H,4-8,12H2,1-3H3,(H3,24,26,27,28,29)
InChIKeyROTZZYQXKQYKEN-UHFFFAOYSA-N
XLogP4.45
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 54.45
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-(cyclohexylamino)acetamide?
The IUPAC name of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide (CID 25002302) is N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide.
What is the SMILES notation for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide?
The canonical SMILES for N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide is COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCCCC3)nc2N)cc1I.
What is the InChIKey of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide?
The InChIKey is ROTZZYQXKQYKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IN5O3/c1-13(2)15-9-18(30-3)16(23)10-17(15)31-19-11-26-22(28-21(19)24)27-20(29)12-25-14-7-5-4-6-8-14/h9-11,13-14,25H,4-8,12H2,1-3H3,(H3,24,26,27,28,29).
What are the key properties of N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide?
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-(cyclohexylamino)acetamide has a molecular weight of 539.42 g/mol, XLogP of 4.45, 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-(cyclohexylamino)acetamide is sourced from PubChem (CID 25002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).