5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

C20H28IN5O4S — CID 44573398

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I
InChIInChI=1S/C20H28IN5O4S/c1-12(2)14-9-17(29-3)15(21)10-16(14)30-18-11-23-20(25-19(18)22)24-13-5-7-26(8-6-13)31(4,27)28/h9-13H,5-8H2,1-4H3,(H3,22,23,24,25)
InChIKeyRQMPLNBPKOBZCO-UHFFFAOYSA-N
MW561.45 g/mol
LogP3.42
Rot. Bonds7

About 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 44573398) has the molecular formula C20H28IN5O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID44573398
Molecular FormulaC20H28IN5O4S
Molecular Weight561.45 g/mol
Exact Mass561.09
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I
InChIInChI=1S/C20H28IN5O4S/c1-12(2)14-9-17(29-3)15(21)10-16(14)30-18-11-23-20(25-19(18)22)24-13-5-7-26(8-6-13)31(4,27)28/h9-13H,5-8H2,1-4H3,(H3,22,23,24,25)
InChIKeyRQMPLNBPKOBZCO-UHFFFAOYSA-N
XLogP3.42
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 44573398) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is RQMPLNBPKOBZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN5O4S/c1-12(2)14-9-17(29-3)15(21)10-16(14)30-18-11-23-20(25-19(18)22)24-13-5-7-26(8-6-13)31(4,27)28/h9-13H,5-8H2,1-4H3,(H3,22,23,24,25).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 561.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).