2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

C48H81N15O6 — CID 158971971

IUPAC2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C1(C)CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC(C)C(O)C1.[2H]C1(O)CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC1C
InChIInChI=1S/3C16H27N5O2/c3*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/h3*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i12D;10D;9D
InChIKeyJNXRULBHXFJZDB-YSGYJGDMSA-N
MW967.29 g/mol
LogP5.24
Rot. Bonds12

About 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 158971971) has the molecular formula C48H81N15O6 and a molecular weight of 967.29 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID158971971
Molecular FormulaC48H81N15O6
Molecular Weight967.29 g/mol
Exact Mass966.67
IUPAC Name2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C1(C)CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC(C)C(O)C1.[2H]C1(O)CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC1C
InChIInChI=1S/3C16H27N5O2/c3*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/h3*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i12D;10D;9D
InChIKeyJNXRULBHXFJZDB-YSGYJGDMSA-N
XLogP5.24
TPSA339.48 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.29
LogP ≤ 55.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-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-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (CID 158971971) is 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is [2H]C1(C)CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC1O.[2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC(C)C(O)C1.[2H]C1(O)CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CCC1C.
What is the InChIKey of 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is JNXRULBHXFJZDB-YSGYJGDMSA-N. The full InChI is InChI=1S/3C16H27N5O2/c3*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/h3*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i12D;10D;9D.
What are the key properties of 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 967.29 g/mol, XLogP of 5.24, 12 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158971971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).