4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol

C27H36N6O — CID 123822163

IUPAC4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCc1cnc(Nc2ccc(N3CC4CC3CN4C)cc2)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H36N6O/c1-16-13-28-26(29-20-3-5-21(6-4-20)33-15-22-9-23(33)14-32(22)2)31-25(16)30-24-18-7-17-8-19(24)12-27(34,10-17)11-18/h3-6,13,17-19,22-24,34H,7-12,14-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyPYCCPUVSZUSEAQ-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.77
Rot. Bonds5

About 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol

4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 123822163) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID123822163
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCc1cnc(Nc2ccc(N3CC4CC3CN4C)cc2)nc1NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H36N6O/c1-16-13-28-26(29-20-3-5-21(6-4-20)33-15-22-9-23(33)14-32(22)2)31-25(16)30-24-18-7-17-8-19(24)12-27(34,10-17)11-18/h3-6,13,17-19,22-24,34H,7-12,14-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyPYCCPUVSZUSEAQ-UHFFFAOYSA-N
XLogP3.77
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

6-[[4-[(5-hydroxy-2-adamantyl)amino]-5-methylpyrimidin-2-yl]amino]-3-methyl-1H-benzimidazol-2-one
CID 123564909
4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
CID 123142363
2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
CID 174331258
1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 57336119
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166926169
1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170044147
N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68983451
4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928756
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928671
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928667
4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253460
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol (CID 123822163) is 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol is Cc1cnc(Nc2ccc(N3CC4CC3CN4C)cc2)nc1NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is PYCCPUVSZUSEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-16-13-28-26(29-20-3-5-21(6-4-20)33-15-22-9-23(33)14-32(22)2)31-25(16)30-24-18-7-17-8-19(24)12-27(34,10-17)11-18/h3-6,13,17-19,22-24,34H,7-12,14-15H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 460.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 123822163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).