N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide

C29H33N5O — CID 122297677

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1
InChIInChI=1S/C29H33N5O/c1-18-3-5-23(6-4-18)32-26-14-27(31-19(2)30-26)33-24-7-9-25(10-8-24)34-28(35)29-15-20-11-21(16-29)13-22(12-20)17-29/h3-10,14,20-22H,11-13,15-17H2,1-2H3,(H,34,35)(H2,30,31,32,33)
InChIKeySAXJDGKFRCDRSE-UHFFFAOYSA-N
MW467.62 g/mol
LogP6.74
Rot. Bonds6

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide (PubChem CID 122297677) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
PubChem CID122297677
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1
InChIInChI=1S/C29H33N5O/c1-18-3-5-23(6-4-18)32-26-14-27(31-19(2)30-26)33-24-7-9-25(10-8-24)34-28(35)29-15-20-11-21(16-29)13-22(12-20)17-29/h3-10,14,20-22H,11-13,15-17H2,1-2H3,(H,34,35)(H2,30,31,32,33)
InChIKeySAXJDGKFRCDRSE-UHFFFAOYSA-N
XLogP6.74
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122296737
2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297738
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122316347
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278
2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122296137
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide (CID 122297677) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The InChIKey is SAXJDGKFRCDRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-18-3-5-23(6-4-18)32-26-14-27(31-19(2)30-26)33-24-7-9-25(10-8-24)34-28(35)29-15-20-11-21(16-29)13-22(12-20)17-29/h3-10,14,20-22H,11-13,15-17H2,1-2H3,(H,34,35)(H2,30,31,32,33).
What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 6.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 122297677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).