4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol

C25H28N6O2 — CID 123142363

IUPAC4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCc1cnc(Nc2cccc(Oc3ncccn3)c2)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H28N6O2/c1-15-14-28-23(29-19-4-2-5-20(10-19)33-24-26-6-3-7-27-24)31-22(15)30-21-17-8-16-9-18(21)13-25(32,11-16)12-17/h2-7,10,14,16-18,21,32H,8-9,11-13H2,1H3,(H2,28,29,30,31)
InChIKeyAHANSNZGYBYHFG-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.46
Rot. Bonds6

About 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol

4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 123142363) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID123142363
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCc1cnc(Nc2cccc(Oc3ncccn3)c2)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H28N6O2/c1-15-14-28-23(29-19-4-2-5-20(10-19)33-24-26-6-3-7-27-24)31-22(15)30-21-17-8-16-9-18(21)13-25(32,11-16)12-17/h2-7,10,14,16-18,21,32H,8-9,11-13H2,1H3,(H2,28,29,30,31)
InChIKeyAHANSNZGYBYHFG-UHFFFAOYSA-N
XLogP4.46
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol (CID 123142363) is 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol is Cc1cnc(Nc2cccc(Oc3ncccn3)c2)nc1NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is AHANSNZGYBYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-14-28-23(29-19-4-2-5-20(10-19)33-24-26-6-3-7-27-24)31-22(15)30-21-17-8-16-9-18(21)13-25(32,11-16)12-17/h2-7,10,14,16-18,21,32H,8-9,11-13H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol?
4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 123142363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).