2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide

C31H37N5O2S2 — CID 68904648

IUPAC2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide
SMILESCCCCc1c(-c2ccc(-c3nc(Nc4ccc(CN5CCCCC5)cc4)ncc3C)s2)cccc1S(N)(=O)=O
InChIInChI=1S/C31H37N5O2S2/c1-3-4-9-26-25(10-8-11-29(26)40(32,37)38)27-16-17-28(39-27)30-22(2)20-33-31(35-30)34-24-14-12-23(13-15-24)21-36-18-6-5-7-19-36/h8,10-17,20H,3-7,9,18-19,21H2,1-2H3,(H2,32,37,38)(H,33,34,35)
InChIKeyZDSYVCIXSAINMK-UHFFFAOYSA-N
MW575.80 g/mol
LogP6.90
Rot. Bonds10

About 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide

2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide (PubChem CID 68904648) has the molecular formula C31H37N5O2S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide
PubChem CID68904648
Molecular FormulaC31H37N5O2S2
Molecular Weight575.80 g/mol
Exact Mass575.24
IUPAC Name2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide
SMILESCCCCc1c(-c2ccc(-c3nc(Nc4ccc(CN5CCCCC5)cc4)ncc3C)s2)cccc1S(N)(=O)=O
InChIInChI=1S/C31H37N5O2S2/c1-3-4-9-26-25(10-8-11-29(26)40(32,37)38)27-16-17-28(39-27)30-22(2)20-33-31(35-30)34-24-14-12-23(13-15-24)21-36-18-6-5-7-19-36/h8,10-17,20H,3-7,9,18-19,21H2,1-2H3,(H2,32,37,38)(H,33,34,35)
InChIKeyZDSYVCIXSAINMK-UHFFFAOYSA-N
XLogP6.90
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride
CID 67518094
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 25255712
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25256509
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89192685
5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 25256116
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
CID 66576870
4-[[8-[5-[(4-acetylpiperazin-1-yl)methyl]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101985

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide?
The IUPAC name of 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide (CID 68904648) is 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide?
The canonical SMILES for 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide is CCCCc1c(-c2ccc(-c3nc(Nc4ccc(CN5CCCCC5)cc4)ncc3C)s2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide?
The InChIKey is ZDSYVCIXSAINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S2/c1-3-4-9-26-25(10-8-11-29(26)40(32,37)38)27-16-17-28(39-27)30-22(2)20-33-31(35-30)34-24-14-12-23(13-15-24)21-36-18-6-5-7-19-36/h8,10-17,20H,3-7,9,18-19,21H2,1-2H3,(H2,32,37,38)(H,33,34,35).
What are the key properties of 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide?
2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide has a molecular weight of 575.80 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide is sourced from PubChem (CID 68904648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).