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

C30H35N5O — CID 122297738

IUPAC2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1
InChIInChI=1S/C30H35N5O/c1-19-3-5-24(6-4-19)33-27-14-28(32-20(2)31-27)34-25-7-9-26(10-8-25)35-29(36)18-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,14,21-23H,11-13,15-18H2,1-2H3,(H,35,36)(H2,31,32,33,34)
InChIKeyXFDBTJTVMQXXJQ-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.13
Rot. Bonds7

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

2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 122297738) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID122297738
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1
InChIInChI=1S/C30H35N5O/c1-19-3-5-24(6-4-19)33-27-14-28(32-20(2)31-27)34-25-7-9-26(10-8-25)35-29(36)18-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,14,21-23H,11-13,15-18H2,1-2H3,(H,35,36)(H2,31,32,33,34)
InChIKeyXFDBTJTVMQXXJQ-UHFFFAOYSA-N
XLogP7.13
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]adamantane-1-carboxamide
CID 122297677
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122296737
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide
CID 122310571
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297706
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 122297738) is 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc(C)n2)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is XFDBTJTVMQXXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-19-3-5-24(6-4-19)33-27-14-28(32-20(2)31-27)34-25-7-9-26(10-8-25)35-29(36)18-30-15-21-11-22(16-30)13-23(12-21)17-30/h3-10,14,21-23H,11-13,15-18H2,1-2H3,(H,35,36)(H2,31,32,33,34).
What are the key properties of 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 481.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122297738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).