4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C29H35ClF3N5O2S — CID 146979538

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H35ClF3N5O2S/c1-19-17-34-27(35-22-7-9-26(23(16-22)29(31,32)33)38-12-10-37(5)11-13-38)36-25(19)15-20-6-8-24(30)21(14-20)18-41(39,40)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,34,35,36)
InChIKeyAOAOVKJYMDWYCA-UHFFFAOYSA-N
MW610.15 g/mol
LogP6.26
Rot. Bonds7

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 146979538) has the molecular formula C29H35ClF3N5O2S and a molecular weight of 610.15 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID146979538
Molecular FormulaC29H35ClF3N5O2S
Molecular Weight610.15 g/mol
Exact Mass609.22
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H35ClF3N5O2S/c1-19-17-34-27(35-22-7-9-26(23(16-22)29(31,32)33)38-12-10-37(5)11-13-38)36-25(19)15-20-6-8-24(30)21(14-20)18-41(39,40)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,34,35,36)
InChIKeyAOAOVKJYMDWYCA-UHFFFAOYSA-N
XLogP6.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 117870471
4-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836745
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748
US11643396, Example MA5-008-2
CID 130311118
US20240239766, Example 54
CID 167488039
US20240239766, Example 20
CID 167488125
US20240239766, Example 32
CID 167488242
US20240239766, Example 41
CID 167488248
US20240239766, Example 33
CID 167488263
US20240239766, Example 55
CID 167488275
US20240239766, Example 19
CID 167488430
N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide
CID 67093577

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 146979538) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is AOAOVKJYMDWYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N5O2S/c1-19-17-34-27(35-22-7-9-26(23(16-22)29(31,32)33)38-12-10-37(5)11-13-38)36-25(19)15-20-6-8-24(30)21(14-20)18-41(39,40)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,34,35,36).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 610.15 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 146979538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).