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

C29H36F3N5O2S — CID 159271310

IUPAC4-[[3-(tert-butylsulfonylmethyl)phenyl]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)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H36F3N5O2S/c1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37/h6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35)
InChIKeyOQFLQAIWKOMSTF-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.60
Rot. Bonds7

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

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 159271310) has the molecular formula C29H36F3N5O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID159271310
Molecular FormulaC29H36F3N5O2S
Molecular Weight575.70 g/mol
Exact Mass575.25
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)phenyl]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)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H36F3N5O2S/c1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37/h6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35)
InChIKeyOQFLQAIWKOMSTF-UHFFFAOYSA-N
XLogP5.60
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.60
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

Urea isostere 1
CID 5329816
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 31
CID 5329837
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 159271310) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]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)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]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)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is OQFLQAIWKOMSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2S/c1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37/h6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 575.70 g/mol, XLogP of 5.60, 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)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159271310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).