4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C26H31IN6O — CID 144944286

About 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 144944286) has the molecular formula C26H31IN6O and a molecular weight of 570.48 g/mol. Its IUPAC name is 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 144944286
• Molecular Formula: C26H31IN6O
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.16
• IUPAC Name: 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Nc3ccc(I)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
• InChI: InChI=1S/C26H31IN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32)
• InChIKey: REXNUIYHKVMKCG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 144944286) is 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(I)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1.

What is the InChIKey of 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is REXNUIYHKVMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32).

What are the key properties of 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 570.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 144944286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).