1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol

C21H30IN5O3 — CID 44573328

IUPAC1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I
InChIInChI=1S/C21H30IN5O3/c1-13(2)15-10-18(29-3)16(22)11-17(15)30-19-12-25-21(26-20(19)23)24-6-9-27-7-4-14(28)5-8-27/h10-14,28H,4-9H2,1-3H3,(H3,23,24,25,26)
InChIKeyQIUGFNUDQJFIFZ-UHFFFAOYSA-N
MW527.41 g/mol
LogP3.46
Rot. Bonds8

About 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol

1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol (PubChem CID 44573328) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol
PubChem CID44573328
Molecular FormulaC21H30IN5O3
Molecular Weight527.41 g/mol
Exact Mass527.14
IUPAC Name1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I
InChIInChI=1S/C21H30IN5O3/c1-13(2)15-10-18(29-3)16(22)11-17(15)30-19-12-25-21(26-20(19)23)24-6-9-27-7-4-14(28)5-8-27/h10-14,28H,4-9H2,1-3H3,(H3,23,24,25,26)
InChIKeyQIUGFNUDQJFIFZ-UHFFFAOYSA-N
XLogP3.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol (CID 44573328) is 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol is COc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I.
What is the InChIKey of 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol?
The InChIKey is QIUGFNUDQJFIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN5O3/c1-13(2)15-10-18(29-3)16(22)11-17(15)30-19-12-25-21(26-20(19)23)24-6-9-27-7-4-14(28)5-8-27/h10-14,28H,4-9H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol?
1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol has a molecular weight of 527.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol is sourced from PubChem (CID 44573328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).