1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C28H30ClF3N6O5S — CID 122629306

IUPAC1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C28H30ClF3N6O5S/c1-17(2)44(41,42)23-7-5-4-6-20(23)34-25-19(29)16-33-27(36-25)35-21-14-18(8-9-22(21)43-3)15-24(39)37-10-12-38(13-11-37)26(40)28(30,31)32/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,33,34,35,36)
InChIKeyUJTWFHJCPNWORD-UHFFFAOYSA-N
MW655.10 g/mol
LogP4.58
Rot. Bonds9

About 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 122629306) has the molecular formula C28H30ClF3N6O5S and a molecular weight of 655.10 g/mol. Its IUPAC name is 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID122629306
Molecular FormulaC28H30ClF3N6O5S
Molecular Weight655.10 g/mol
Exact Mass654.16
IUPAC Name1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C28H30ClF3N6O5S/c1-17(2)44(41,42)23-7-5-4-6-20(23)34-25-19(29)16-33-27(36-25)35-21-14-18(8-9-22(21)43-3)15-24(39)37-10-12-38(13-11-37)26(40)28(30,31)32/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,33,34,35,36)
InChIKeyUJTWFHJCPNWORD-UHFFFAOYSA-N
XLogP4.58
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.10
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

Ono-7579
CID 78322573
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 78319165
1-[8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 122186945
1-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-hydroxyethanone
CID 122186946
5-chloro-2-N-(8-methoxy-2-piperidin-4-yl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187040
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048469
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-methoxy-2-hydroxyethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 129048500
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-2-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048509
Preparation of 1-6-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino)pyrimidin-2-yl)amino-7-methoxy-3,4-dihydroisoquinoline-2(1H)-yl-2-hydroxyethane-1-one
CID 129048515
US10100019, Example 58
CID 134449970
N-(2-(2-(3-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)propanamido)ethoxy)ethyl)acrylamide
CID 162654290
5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25160155

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 122629306) is 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is UJTWFHJCPNWORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O5S/c1-17(2)44(41,42)23-7-5-4-6-20(23)34-25-19(29)16-33-27(36-25)35-21-14-18(8-9-22(21)43-3)15-24(39)37-10-12-38(13-11-37)26(40)28(30,31)32/h4-9,14,16-17H,10-13,15H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 655.10 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 122629306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).