2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

C23H32N6O2S — CID 66973909

IUPAC2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OC3CCCCC3)n2)CC1
InChIInChI=1S/C23H32N6O2S/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)31-18-7-3-2-4-8-18)32-19-9-5-6-17(14-19)26-21(30)15-24/h5-6,9,14,16,18H,2-4,7-8,10-13,15,24H2,1H3,(H,26,30)
InChIKeyBLFZWYSMVXIKLV-UHFFFAOYSA-N
MW456.62 g/mol
LogP2.99
Rot. Bonds7

About 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (PubChem CID 66973909) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
PubChem CID66973909
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OC3CCCCC3)n2)CC1
InChIInChI=1S/C23H32N6O2S/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)31-18-7-3-2-4-8-18)32-19-9-5-6-17(14-19)26-21(30)15-24/h5-6,9,14,16,18H,2-4,7-8,10-13,15,24H2,1H3,(H,26,30)
InChIKeyBLFZWYSMVXIKLV-UHFFFAOYSA-N
XLogP2.99
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
CID 122526430
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide;2-methoxy-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylaniline;methyl 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoate;bis(4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylaniline);4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzaldehyde;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenol
CID 158369238
(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
CID 122526444
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]acetamide;hydrochloride
CID 119306238
2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine
CID 130320466
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060
2-amino-N-[2-[[5-(furan-2-yl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]sulfanyl]-4-pyridinyl]acetamide
CID 122526792

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (CID 66973909) is 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OC3CCCCC3)n2)CC1.
What is the InChIKey of 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The InChIKey is BLFZWYSMVXIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)31-18-7-3-2-4-8-18)32-19-9-5-6-17(14-19)26-21(30)15-24/h5-6,9,14,16,18H,2-4,7-8,10-13,15,24H2,1H3,(H,26,30).
What are the key properties of 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide has a molecular weight of 456.62 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-cyclohexyloxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 66973909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).