4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine

C27H35FN6O2S — CID 165001017

IUPAC4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Cc1cc(CS(=O)(=O)C(C)(C)C)ncn1
InChIInChI=1S/C27H35FN6O2S/c1-18-15-29-26(32-20-6-7-23(24(28)13-20)19-8-10-34(5)11-9-19)33-25(18)14-21-12-22(31-17-30-21)16-37(35,36)27(2,3)4/h6-7,12-13,15,17,19H,8-11,14,16H2,1-5H3,(H,29,32,33)
InChIKeyIGGRZDKVUGCCBF-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.57
Rot. Bonds7

About 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine

4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 165001017) has the molecular formula C27H35FN6O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine
PubChem CID165001017
Molecular FormulaC27H35FN6O2S
Molecular Weight526.68 g/mol
Exact Mass526.25
IUPAC Name4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Cc1cc(CS(=O)(=O)C(C)(C)C)ncn1
InChIInChI=1S/C27H35FN6O2S/c1-18-15-29-26(32-20-6-7-23(24(28)13-20)19-8-10-34(5)11-9-19)33-25(18)14-21-12-22(31-17-30-21)16-37(35,36)27(2,3)4/h6-7,12-13,15,17,19H,8-11,14,16H2,1-5H3,(H,29,32,33)
InChIKeyIGGRZDKVUGCCBF-UHFFFAOYSA-N
XLogP4.57
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868
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)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
CID 164958008
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
N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 157485987
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150606854
4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 150930505
6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410330

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine (CID 165001017) is 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Cc1cc(CS(=O)(=O)C(C)(C)C)ncn1.
What is the InChIKey of 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is IGGRZDKVUGCCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2S/c1-18-15-29-26(32-20-6-7-23(24(28)13-20)19-8-10-34(5)11-9-19)33-25(18)14-21-12-22(31-17-30-21)16-37(35,36)27(2,3)4/h6-7,12-13,15,17,19H,8-11,14,16H2,1-5H3,(H,29,32,33).
What are the key properties of 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine?
4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 526.68 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 165001017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).