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

C30H35N5O — CID 122296137

IUPAC2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C30H35N5O/c1-19-3-5-26(6-4-19)34-29-31-20(2)11-27(35-29)32-24-7-9-25(10-8-24)33-28(36)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h3-11,21-23H,12-18H2,1-2H3,(H,33,36)(H2,31,32,34,35)
InChIKeyVBVOEBBWDGUVJK-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.13
Rot. Bonds7

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

2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 122296137) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID122296137
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C30H35N5O/c1-19-3-5-26(6-4-19)34-29-31-20(2)11-27(35-29)32-24-7-9-25(10-8-24)33-28(36)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h3-11,21-23H,12-18H2,1-2H3,(H,33,36)(H2,31,32,34,35)
InChIKeyVBVOEBBWDGUVJK-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-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297738
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122296060
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 121032196
2-(4-methoxy-3-methylphenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122296155
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122297677
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 122296137) is 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)n2)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is VBVOEBBWDGUVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-19-3-5-26(6-4-19)34-29-31-20(2)11-27(35-29)32-24-7-9-25(10-8-24)33-28(36)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h3-11,21-23H,12-18H2,1-2H3,(H,33,36)(H2,31,32,34,35).
What are the key properties of 2-(1-adamantyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
2-(1-adamantyl)-N-[4-[[6-methyl-2-(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-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122296137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).