2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C26H35BrFN7O4S — CID 155706093

IUPAC2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCC3CCCC3)CC2)ncc1Br
InChIInChI=1S/C26H35BrFN7O4S/c27-19-16-31-26(34-25(19)33-21-7-3-6-20(28)23(21)24(29)37)32-18-10-13-35(14-11-18)40(38,39)15-12-30-22(36)9-8-17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2,(H2,29,37)(H,30,36)(H2,31,32,33,34)
InChIKeyVZEQETRPKQPRQL-UHFFFAOYSA-N
MW640.58 g/mol
LogP3.51
Rot. Bonds12

About 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155706093) has the molecular formula C26H35BrFN7O4S and a molecular weight of 640.58 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155706093
Molecular FormulaC26H35BrFN7O4S
Molecular Weight640.58 g/mol
Exact Mass639.16
IUPAC Name2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCC3CCCC3)CC2)ncc1Br
InChIInChI=1S/C26H35BrFN7O4S/c27-19-16-31-26(34-25(19)33-21-7-3-6-20(28)23(21)24(29)37)32-18-10-13-35(14-11-18)40(38,39)15-12-30-22(36)9-8-17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2,(H2,29,37)(H,30,36)(H2,31,32,33,34)
InChIKeyVZEQETRPKQPRQL-UHFFFAOYSA-N
XLogP3.51
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.58
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155706093) is 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCC3CCCC3)CC2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is VZEQETRPKQPRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrFN7O4S/c27-19-16-31-26(34-25(19)33-21-7-3-6-20(28)23(21)24(29)37)32-18-10-13-35(14-11-18)40(38,39)15-12-30-22(36)9-8-17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2,(H2,29,37)(H,30,36)(H2,31,32,33,34).
What are the key properties of 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 640.58 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155706093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).