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

C27H35ClN6O2S — CID 164960739

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H35ClN6O2S/c1-19-16-30-26(32-25-9-7-22(17-29-25)34-12-10-33(5)11-13-34)31-24(19)15-20-6-8-23(28)21(14-20)18-37(35,36)27(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,29,30,31,32)
InChIKeyBUNSRFMWYGBJEA-UHFFFAOYSA-N
MW543.14 g/mol
LogP4.63
Rot. Bonds7

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

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 164960739) has the molecular formula C27H35ClN6O2S and a molecular weight of 543.14 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID164960739
Molecular FormulaC27H35ClN6O2S
Molecular Weight543.14 g/mol
Exact Mass542.22
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H35ClN6O2S/c1-19-16-30-26(32-25-9-7-22(17-29-25)34-12-10-33(5)11-13-34)31-24(19)15-20-6-8-23(28)21(14-20)18-37(35,36)27(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,29,30,31,32)
InChIKeyBUNSRFMWYGBJEA-UHFFFAOYSA-N
XLogP4.63
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.14
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine
CID 163775375
4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
CID 164958008
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 165024071
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 164968834
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868
4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939
5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665859
4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 147510269
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
CID 163414339

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 164960739) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)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-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is BUNSRFMWYGBJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2S/c1-19-16-30-26(32-25-9-7-22(17-29-25)34-12-10-33(5)11-13-34)31-24(19)15-20-6-8-23(28)21(14-20)18-37(35,36)27(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,29,30,31,32).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 543.14 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).