2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

C64H108N20O8 — CID 158580945

IUPAC2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])C1([2H])CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1([2H])CC(C)C(O)C([2H])([2H])C1([2H])Nc1nc(NC(C)(C)C)ncc1C(N)=O.[2H]C1C(C)C(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H].[2H]C1C(C)C([2H])(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H]
InChIInChI=1S/4C16H27N5O2/c4*1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h4*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D2,7D2,10D,12D;5D,6D2,7D2,10D;6D2,7D2,10D;1D3,9D
InChIKeyHTFZNVVMKLNMCG-RCNXZRTESA-N
MW1307.83 g/mol
LogP6.99
Rot. Bonds17

About 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 158580945) has the molecular formula C64H108N20O8 and a molecular weight of 1307.83 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID158580945
Molecular FormulaC64H108N20O8
Molecular Weight1307.83 g/mol
Exact Mass1307.00
IUPAC Name2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])C1([2H])CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1([2H])CC(C)C(O)C([2H])([2H])C1([2H])Nc1nc(NC(C)(C)C)ncc1C(N)=O.[2H]C1C(C)C(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H].[2H]C1C(C)C([2H])(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H]
InChIInChI=1S/4C16H27N5O2/c4*1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h4*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D2,7D2,10D,12D;5D,6D2,7D2,10D;6D2,7D2,10D;1D3,9D
InChIKeyHTFZNVVMKLNMCG-RCNXZRTESA-N
XLogP6.99
TPSA452.64 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.83
LogP ≤ 56.99
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (CID 158580945) is 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is [2H]C([2H])([2H])C1([2H])CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1([2H])CC(C)C(O)C([2H])([2H])C1([2H])Nc1nc(NC(C)(C)C)ncc1C(N)=O.[2H]C1C(C)C(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H].[2H]C1C(C)C([2H])(O)C([2H])([2H])C([2H])(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C1([2H])[2H].
What is the InChIKey of 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is HTFZNVVMKLNMCG-RCNXZRTESA-N. The full InChI is InChI=1S/4C16H27N5O2/c4*1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h4*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D2,7D2,10D,12D;5D,6D2,7D2,10D;6D2,7D2,10D;1D3,9D.
What are the key properties of 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 1307.83 g/mol, XLogP of 6.99, 17 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).