N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide

C26H35N5O — CID 122296737

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1
InChIInChI=1S/C26H35N5O/c1-4-31(5-2)24-13-23(27-17(3)28-24)29-21-6-8-22(9-7-21)30-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h6-9,13,18-20H,4-5,10-12,14-16H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyXOANSNCCIBFZKN-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.53
Rot. Bonds7

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide (PubChem CID 122296737) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
PubChem CID122296737
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1
InChIInChI=1S/C26H35N5O/c1-4-31(5-2)24-13-23(27-17(3)28-24)29-21-6-8-22(9-7-21)30-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h6-9,13,18-20H,4-5,10-12,14-16H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyXOANSNCCIBFZKN-UHFFFAOYSA-N
XLogP5.53
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122297677
2-cyclopentyl-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 122296738
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
3-cyclopentyl-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]propanamide
CID 122296736
2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297738
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122296645
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122316347

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide (CID 122296737) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide is CCN(CC)c1cc(Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
The InChIKey is XOANSNCCIBFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-4-31(5-2)24-13-23(27-17(3)28-24)29-21-6-8-22(9-7-21)30-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h6-9,13,18-20H,4-5,10-12,14-16H2,1-3H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 122296737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).