4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol

C28H41N5O — CID 167580196

IUPAC4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cccc(Nc2ncc(C3CCN(C4CC(C)(C)C4)CC3)c(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C28H41N5O/c1-19-5-4-6-22(15-19)31-27-29-18-25(26(32-27)30-21-7-9-24(34)10-8-21)20-11-13-33(14-12-20)23-16-28(2,3)17-23/h4-6,15,18,20-21,23-24,34H,7-14,16-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyHBTFUDYCYLRGAZ-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.61
Rot. Bonds6

About 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 167580196) has the molecular formula C28H41N5O and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID167580196
Molecular FormulaC28H41N5O
Molecular Weight463.67 g/mol
Exact Mass463.33
IUPAC Name4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cccc(Nc2ncc(C3CCN(C4CC(C)(C)C4)CC3)c(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C28H41N5O/c1-19-5-4-6-22(15-19)31-27-29-18-25(26(32-27)30-21-7-9-24(34)10-8-21)20-11-13-33(14-12-20)23-16-28(2,3)17-23/h4-6,15,18,20-21,23-24,34H,7-14,16-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyHBTFUDYCYLRGAZ-UHFFFAOYSA-N
XLogP5.61
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 167660551
4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166510464
4-[[5-(1-cyclohexylpiperidin-4-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365816
4-[[5-cyclohexyl-2-[(2-piperidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 167653105
[4-[[2-(4-fluoroanilino)-5-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 153365838
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone
CID 172692535
4-[[2-(butylamino)-5-[1-(cyclohexylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365818
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
5-(1-cyclopentylpiperidin-4-yl)-2-N-(2-methyl-4-pyridinyl)pyrimidine-2,4-diamine
CID 165178069

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 167580196) is 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cccc(Nc2ncc(C3CCN(C4CC(C)(C)C4)CC3)c(NC3CCC(O)CC3)n2)c1.
What is the InChIKey of 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is HBTFUDYCYLRGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O/c1-19-5-4-6-22(15-19)31-27-29-18-25(26(32-27)30-21-7-9-24(34)10-8-21)20-11-13-33(14-12-20)23-16-28(2,3)17-23/h4-6,15,18,20-21,23-24,34H,7-14,16-17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 463.67 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167580196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).