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

C24H29ClN6O2 — CID 126549387

IUPAC3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESC=CC(=O)N[C@H]1CC(C2CCC2)C[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C24H29ClN6O2/c1-3-21(32)28-19-10-16(14-5-4-6-14)11-20(19)29-23-17(25)12-27-24(31-23)30-18-9-15(22(26)33)8-7-13(18)2/h3,7-9,12,14,16,19-20H,1,4-6,10-11H2,2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31)/t16?,19-,20-/m0/s1
InChIKeyOLDPVTXQQSQTJI-RFFXKOPCSA-N
MW468.99 g/mol
LogP3.94
Rot. Bonds8

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

3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 126549387) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID126549387
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESC=CC(=O)N[C@H]1CC(C2CCC2)C[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C24H29ClN6O2/c1-3-21(32)28-19-10-16(14-5-4-6-14)11-20(19)29-23-17(25)12-27-24(31-23)30-18-9-15(22(26)33)8-7-13(18)2/h3,7-9,12,14,16,19-20H,1,4-6,10-11H2,2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31)/t16?,19-,20-/m0/s1
InChIKeyOLDPVTXQQSQTJI-RFFXKOPCSA-N
XLogP3.94
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.94
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-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 90331101
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
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 157420400
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
[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
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide (CID 126549387) is 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide is C=CC(=O)N[C@H]1CC(C2CCC2)C[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is OLDPVTXQQSQTJI-RFFXKOPCSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-3-21(32)28-19-10-16(14-5-4-6-14)11-20(19)29-23-17(25)12-27-24(31-23)30-18-9-15(22(26)33)8-7-13(18)2/h3,7-9,12,14,16,19-20H,1,4-6,10-11H2,2H3,(H2,26,33)(H,28,32)(H2,27,29,30,31)/t16?,19-,20-/m0/s1.
What are the key properties of 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 468.99 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 126549387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).