3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide

C21H25ClN6O2 — CID 90331101

IUPAC3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C21H25ClN6O2/c1-3-18(29)25-15-6-4-5-7-16(15)26-20-14(22)11-24-21(28-20)27-17-10-13(19(23)30)9-8-12(17)2/h3,8-11,15-16H,1,4-7H2,2H3,(H2,23,30)(H,25,29)(H2,24,26,27,28)/t15-,16+/m0/s1
InChIKeyXCFZEEAABFYNEX-JKSUJKDBSA-N
MW428.92 g/mol
LogP3.31
Rot. Bonds7

About 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide

3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 90331101) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID90331101
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C21H25ClN6O2/c1-3-18(29)25-15-6-4-5-7-16(15)26-20-14(22)11-24-21(28-20)27-17-10-13(19(23)30)9-8-12(17)2/h3,8-11,15-16H,1,4-7H2,2H3,(H2,23,30)(H,25,29)(H2,24,26,27,28)/t15-,16+/m0/s1
InChIKeyXCFZEEAABFYNEX-JKSUJKDBSA-N
XLogP3.31
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 126549387
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 157420400
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 167166348
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 25265411
N-[2-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
CID 123867638
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide (CID 90331101) is 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide is C=CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is XCFZEEAABFYNEX-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-3-18(29)25-15-6-4-5-7-16(15)26-20-14(22)11-24-21(28-20)27-17-10-13(19(23)30)9-8-12(17)2/h3,8-11,15-16H,1,4-7H2,2H3,(H2,23,30)(H,25,29)(H2,24,26,27,28)/t15-,16+/m0/s1.
What are the key properties of 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 428.92 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 90331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).