[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C20H20ClN5OS — CID 46215122

IUPAC[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cccs4)n3)cc2Cl)CC1
InChIInChI=1S/C20H20ClN5OS/c1-25-8-10-26(11-9-25)19(27)15-5-4-14(13-16(15)21)23-20-22-7-6-17(24-20)18-3-2-12-28-18/h2-7,12-13H,8-11H2,1H3,(H,22,23,24)
InChIKeyCLDIUVXCUVQLGD-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.99
Rot. Bonds4

About [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46215122) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46215122
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cccs4)n3)cc2Cl)CC1
InChIInChI=1S/C20H20ClN5OS/c1-25-8-10-26(11-9-25)19(27)15-5-4-14(13-16(15)21)23-20-22-7-6-17(24-20)18-3-2-12-28-18/h2-7,12-13H,8-11H2,1H3,(H,22,23,24)
InChIKeyCLDIUVXCUVQLGD-UHFFFAOYSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-((1S)-2-Amino-1-(2,4-dichlorobenzyl)ethyl)-5-(2-(methylamino)pyrimidin-4-YL)thiophene-2-carboxamide
CID 16043304
PfGSK3/PfPK6-IN-2
CID 165437253
N-(2,4-dichlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11502369
N-(2,4-dichlorophenethyl)-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
CID 11567357
N-((R)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414422
N-((S)-1-(2,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414447
N-((S)-4-amino-1-(2,4-dichlorophenyl)butan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414470
N-((R)-1-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414530
N-(1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414579
N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892
6-(4-Chlorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233863
2-chloro-N-[4-(2-thienyl)-2-pyrimidinyl]benzenecarboxamide
CID 3421246

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 46215122) is [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4cccs4)n3)cc2Cl)CC1.
What is the InChIKey of [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CLDIUVXCUVQLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-25-8-10-26(11-9-25)19(27)15-5-4-14(13-16(15)21)23-20-22-7-6-17(24-20)18-3-2-12-28-18/h2-7,12-13H,8-11H2,1H3,(H,22,23,24).
What are the key properties of [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 413.93 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46215122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).